Crystallography Open Database

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8100884 CIFC72 H86 Cl F12 Fe N2 O5 P4P 114.094; 21.592; 13.66
107.52; 101.97; 80.8
3857Pajunen, A.; Mutikainen, I.; Haikarainen, A.; Sipilä, J.
Crystal structure of chloro{2,2'-[(R,R)-cyclohexane-1,2-diylbis (nitrilomethylidyne)]-bis[6-tert-butyl-4-(triphenylphosphoniomethyl) phenolato]-O,N,N',O'}-iron(III) bis(hexafluorophosphate) tris(ethanol) solvate, [Fe(C~66~H~68~N~2~O~2~P~2~)Cl](PF~6~)~2~ · 3C~2~H~6~O
Zeitschrift für Kristallographie - New Crystal Structures, 2001, 216, 147-150
8100888 CIFH3 Hg I O6P 14.8085; 5.3115; 5.6116
65.307; 76.451; 63.859
116.68Mormann, Thomas J.; Jeitschko, Wolfgang
Crystal structure of mercury(II) trihydrogenhexaoxoiodate(VII), HgH~3~IO~6~
Zeitschrift für Kristallographie - New Crystal Structures, 2001, 216, 1-2
8101004 CIFC16 H18 N2 O9P 18.215; 9.826; 21.721
94.987; 96.316; 90.005
1735.9Dai, Qing; Piccirilli, Joseph A.; Zheng, Chong; Li, Shoujian
Crystal structure of 3',5'-di-O-acetyl-2'-C-α-acetyl-oxymethyl- 2,2'-anhydro-1-(β-D-arabinofuranosyl)uracil, C~16~H~18~N~2~O~9~
Zeitschrift für Kristallographie - New Crystal Structures, 2001, 216, 343-346
8101184 CIFC19 H35 N O11 S2P 18.2006; 9.368; 10.141
76.382; 67.417; 71.612
676.8Frey, Wolfgang; Blanarikova, Iva; Zimmermann, Peter Jan; Jäger, Volker
Crystal structure of (2S,3R,4S,1'R,2'S)-3,4-dimethanesulfonyloxy-2- [2,3-O-isopropylidenedioxy-1-(tert-butoxycarbonylamino)propyl]-5,5- dimethyltetrahydrofuran, C~19~H~3~5NO~11~S~2~
Zeitschrift für Kristallographie - New Crystal Structures, 2000, 215, 129-130
8101233 CIFC32 H27 N P2P 18.961; 16.663; 18.08
94.83; 95.82; 98.23
2645Robert, Frédéric; Gimbert, Yves; Averbuch-Pouchot, Marie-Thér; Greene, Andrew
Crystal structure of <i>N,N</i>-bis(diphenylphosphino)-<i>N</i>-( (S)-α-methylbenzyl)amine, C~32~H~29~NP~2~
Zeitschrift für Kristallographie - New Crystal Structures, 2000, 215, 233-236
8101416 CIFB2 H6 Mg4 O20 P4P 16.4522; 6.4547; 8.3603
82.504; 82.56; 80.982
338.82Hauf, Cornelia; Boy, Insan; Kniep, Rüdiger
Crystal structure of dimagnesium (monohydrogenmonophosphate- dihydrogenmonoborate-monophosphate), Mg~2~[BP~2~O~7~(OH)~3~]
Zeitschrift für Kristallographie - New Crystal Structures, 1999, 214, 3-4
8101459 CIFC20 H29 Cl N2 O2P 17.0746; 8.8235; 16.0023
84.671; 89.926; 85.615
991.66Csöregh, Ingeborg; Sandberg, Rune
Crystal structure and absolute configuration of 1'-[3-(diethylamino) propyl]-3,4-dihydrospiro[naphthalene-1(2H),3'-pyrrolidine-2',5'-dione hydrochloride, RAC-109 I ·HCl, C20H28N2O2 · HCl
Zeitschrift für Kristallographie - New Crystal Structures, 1999, 214, 227-229
8101740 CIFC12 H19 Cl3 N2 OP 16.894; 9.185; 12.07
76.01; 88.34; 86.87
740.4G.-V. Röschenthaler; E. Lork; D. V. Sevenard; W. Greb
Crystal structures of R-(-)- and S-(+)-1-(4-amino-3,5-dichlorophenyl)- 2-tert-butylaminoethanol hydrochloride, (C~12~H~19~Cl~2~N~2~O)Cl
Zeitschrift für Kristallographie - New Crystal Structures, 2005, 220, 180-182
8101879 CIFC22 H19 Cu N3 O5 SP 16.2202; 9.416; 10.3386
109.186; 105.136; 103.455
517.27Wang, J.-G.; Ma, L.-F.; Wang, L.-Y.; Wang, Y.-H.; Liu, R.
Crystal structure of (1,10-phenanthroline)(N-tosylserinato)copper (II), Cu(C~12~H~8~N~2~)(C~10~H~11~NO~5~S)
Zeitschrift für Kristallographie - New Crystal Structures, 2005, 220, 606-608
8101998 CIFC62 H64 Cu2 I2 O4 P4P 110.0989; 12.8084; 12.8423
65.074; 84.31; 87.854
1498.99Deng, Y.-H.; Yang, Y.-L.; Yang, X.-J.
Crystal structure of diiodo-bis[(4R,5R)-trans-4,5-bis[(diphenylphosphinomethyl)- 2,2-dimethyl-1,3-dioxalane]dicopper(I), Cu~2~I~2~(C~31~H~32~O~2~P~2~)~2~
Zeitschrift für Kristallographie - New Crystal Structures, 2006, 221, 316-318
8102103 CIFC11 H12 O5P 15.2719; 7.2944; 7.5948
79.286; 70.251; 71.238
259.3Tan, S.-S.; Wen, H.-L.; Liu, C.-B.; Peng, X.-P.; Li, X.-S.
Crystal structure of 3-(4-(carboxymethoxy)phenyl)propanoic acid, C~11~H~12~O~5~
Zeitschrift für Kristallographie - New Crystal Structures, 2007, 222, 137-138
8103384 CIFAg0.83 Bi0.33 S2 Sb0.625P 17.76; 8.85; 8.23
100.18; 90.72; 103.83
539.289Nowacki, W.; Mullen, D.J.E.
The crystal structure of Aramayoite Ag (Sb, Bi) S2
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977), 1974, 139, 54-69
8103436 CIFAu1.89083 Te3.03167P 112.123; 13.42; 10.783
104.36; 97.45; 108.03
1574.93Edenharter, A.; Bente, K.; Steins, M.
Strukturuntersuchungen an Montbrayit, Au2 Te3
Zeitschrift fuer Kristallographie, Supplement Issue, 1991, 3, 63-64
8103549 CIFS4 Sb Tl3P 16.285; 6.364; 11.647
94.61; 98.51; 103.93
443.898Gostojic, M.; Engel, P.; Nowacki, W.
The crystal structure of synthetic Tl3 Sb S4
Zeitschrift fuer Kristallographie (149,1979-), 1981, 157, 299-308
8103619 CIFI K O3P 18.923; 8.942; 7.709
54.4; 125.3; 90.6
355.561Hamid, S.A.
Symmetrie von K I O3 und die Struktur der Zimmertemperaturphase
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977), 1973, 137, 412-421
8103721 CIFFe2 O7 P2P 15.517; 5.255; 4.488
98.73; 98.33; 103.81
122.647Stefanidis, T.; Nord, A.G.
The crystal structure of iron(II) diphosphate, Fe2 P2 O7
Zeitschrift fuer Kristallographie (149,1979-), 1982, 159, 255-264
8104079 CIFBr7 Cu Pb3P 17.8414; 23.671; 13.7702
90.037; 90.284; 89.999
2555.91Oldag, T.; Keller, H.L.
Solvothermal Synthesis and Crystal Structure of beta- and gamma- Cu Pb3 Br7
Zeitschrift fuer Kristallographie (149,1979-), 2005, 220, 152-157
8104119 CIFH5 N Nd O8.5 S2P 16.8919; 6.9139; 9.6196
109.64; 97; 109.62
392.149Wickleder, M.S.
Nd (N H2 S O3) (S O4) * 1.5 H2 O: a non-centrosymmetric amidosulfate-sulfate of neodymium
Zeitschrift fuer Kristallographie (149,1979-), 2005, 220, 192-195
8104337 CIFAs19 Pb4 S68 Sb21 Tl8P 116.32; 42.636; 8.543
83.98; 89.06; 83.2
5869.97Nagl, A.
The crystal structure of a thallium sulfosalt Tl8 Pb4 Sb21 As19 S68
Zeitschrift fuer Kristallographie (149,1979-), 1979, 150, 85-106
8104527 CIFAl H O10 Si4P 15.867; 4.927; 7.524
93; 113.1; 90.1
199.7Effenberger, H.; Fuess, H.; Muller, G.; Vogt, T.
Crystal structure and hydrogen bonding in Li/H-exchanged petalite, HAlSi4O10
Zeitschrift fur Kristallographie, 1991, 197, 27-40
8104725 CIFC13 H17 Cl2 N O2P 17.1486; 7.8265; 13.6579
81.085; 77.487; 73.335
711.13Luelf, U. Joost; Reiss, Guido J.; Bokel, Ansgar; Urlacher, Vlada B.
Selective biocatalytic synthesis and crystal structure of (2R,6R)-hydroxyketaminium chloride, C13H17Cl2NO2
Zeitschrift für Kristallographie - New Crystal Structures, 2021, 236, 827-829
8104909 CIFC26 H40 Au F N O P SP 19.62498; 11.78239; 12.74349
78.7411; 73.5635; 76.6096
1335.34Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R. T.
Crystal structure of (tricyclohexylphosphane-κP)-[(Z)-N-(3-fluorophenyl)-O-methylthiocarbamato-k1 S]gold(I), C26H40AuFNOPS
Zeitschrift für Kristallographie - New Crystal Structures, 2021, 236, 157-161
8105360 CIFC20 H30 OP 16.6084; 10.8811; 12.0845
85.719; 79.547; 89.903
852.1Dong, Ming-Hong; Ye, Jiang-Hai; Zhao, Chen-Liang; Zhou, Lang; Zou, Juan; Zhang, Jing-Jie
Crystal structure of isopimara-7,15-dien-3-one, C20H30O
Zeitschrift für Kristallographie - New Crystal Structures, 2020, 235, 1003-1005
8105996 CIFC12 H21 Ag2 N5 O8 S2P 16.3703; 6.4191; 12.3215
87.841; 75.119; 87.489
486.3Jiang, Jin-Ke; Li, Xi-Xi; Jiang, Hui; Dong, Xian-Wu
Crystal structure of poly[aqua(μ2-2-amino-1,4-benzenedisulfonato-κ3N,O:O′)-(μ4-hexamethylenetetramino-κ4N:N′:N′′:N′′′)disilver(I)] monohydrate, C12H21Ag2N5O8S2
Zeitschrift für Kristallographie - New Crystal Structures, 2019, 234, 1251-1252
8106127 CIFC20 H34 N4 OP 17.8545; 10.8802; 12.3714
73.2; 75.372; 71.091
942.65Cheng, Xing-An; Zhan-Mei, Liu; Bo, Wu; Su-Qing, Huang; Xia-Ling, Xiong; Xu-Hong, Jiang
The crystal structure of a matrine derivative: 41 S,7aS,12S,13aR,13bR)-12-(4-methylpiperazin-1-yl)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one, C20H34N4O
Zeitschrift für Kristallographie - New Crystal Structures, 2018, 233, 283-285
8106452 CIFC60 H72 N2 O12P 19.6569; 10.9361; 13.8551
113.198; 95.632; 91.114
1335.72Wu, Xiangxiang; Zai, Yanbing
Crystal structure of tripropylammonium 2′-carboxy-[1,1′-biphenyl]-2-carboxylate – [1,1′-biphenyl]-2,2′-dicarboxylic acid (2/1), C60H72N2O12
Zeitschrift für Kristallographie - New Crystal Structures, 2017, 232, 117-119
8106647 CIFC4 H5 N3 O2P 13.8976; 5.7235; 6.267
89.63; 84.8; 76.97
135.63Jianlong, Wang; Pengbao, Lian; Lizhen, Chen
Crystal structure of the triclinic modification of 1-methyl-4-nitroimidzole, C4H5N3O2
Zeitschrift für Kristallographie - New Crystal Structures, 2017, 232, 699-700
8106729 CIFC10 H17 Cl N2 O10 SnP 16.6666; 6.6892; 8.8779
101.34; 99.624; 91.279
382.09Fu, Zhihai; Chen, Bo; He, Aidang; Lv, Xia; Wei, Xin; Feng, Xiaojie; Huang, Chao; Xia, ChuanQin; Jin, Yongdong
The crystal structure of oxonium chlorido-ethylenediaminetetraactetotin(IV) hydrate, C10H17ClN2O10Sn
Zeitschrift für Kristallographie - New Crystal Structures, 2017, 232, 941-942
8106999 CIFC17 H20 F2 N4 O3 SP 16.002; 6.765; 11.831
89.39; 86.29; 66.5
439.55Wang, Kun-Yan; Yang, Xiao-Li
This molecule targets at type 2 diabetes - a single crystal study on (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl] tetrahydro-2H-pyran-3-amine (Omarigliptin), C17H20F2N4O3S
Zeitschrift für Kristallographie - New Crystal Structures, 2016, 231, 763-765
8107160 CIFC20 H22 F3 N3 O SP 16.9678; 10.7614; 13.0503
76.87; 88.004; 87.275
951.6Al-Wahaibi, Lamya H.; Ghabbour, Hazem A.; Al-Omary, Fatmah A. M.; Tiekink, Edward R. T.; El-Emam, Ali A.
Crystal structure of 5-(adamantan-1-yl)-3-[(4-trifluoromethylanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C20H22F3N3OS
Zeitschrift für Kristallographie - New Crystal Structures, 2022, 237, 587-591
8107500 CIFC28 H41 N OP 16.3144; 9.7315; 10.5867
111.561; 96.486; 97.128
591.41Zhao, Jin-Feng; Zhang, Wen-Wen; Ye, Jiang-Hai; He, Kang; Zou, Juan
Synthesis and crystal structure of 1-((3R,10S,13S,17S)-10,13-dimethyl-3-(m-tolylamino)hexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO
Zeitschrift für Kristallographie - New Crystal Structures, 2023, 238, 579-581
8107515 CIFC14 H10 Cl N3 O3P 14.8813; 6.7806; 10.3135
98.101; 94.174; 97.612
333.515Al-Wahaibi, Lamya H.; Blacque, Olivier; Tiekink, Edward R. T.; El-Emam, Ali A.
Crystal structure of 4-chloro-N′-[(1E)-(2-nitrophenyl)methylidene]benzohydrazide, C14H10ClN3O3
Zeitschrift für Kristallographie - New Crystal Structures, 2023, 238, 631-633
8107561 CIFC36 H26 Br2 N4 O2P 18.7; 9.188; 9.722
91.61; 91.436; 100.925
762.4Yuan, Lin; Deng, Shao-Wen; Liu, Fang; Li, Zhong-Yan
The crystal structure of (E)-N ′-(2-bromobenzylidene)-2-naphthohydrazide, C36H26Br2N4O2
Zeitschrift für Kristallographie - New Crystal Structures, 2023, 238, 783-785
8107653 CIFC34 H37 N O6P 16.398; 10.779; 12.03
71.103; 89.519; 74.154
752.2Zhang, Nuo; Guo, Shuo-Nan; Du, Liang-Qi; Ren, Xiao-Yu
Crystal structure of (2S,3S,4S,5S, Z)-2,3,5,6-tetrakis(benzyloxy)-4-hydroxyhexanal oxime, C34H37NO6
Zeitschrift für Kristallographie - New Crystal Structures, 2023, 238, 1035-1037
8107707 CIFC50 H74 N2 O4P 17.332; 11.8132; 13.1604
99.191; 95.039; 95.856
1113.06Wei, Peng; Zhao, Jin-Feng; Zou, Juan; Ye, Jiang-Hai; He, Kang; Xu, Hong
Synthesis and crystal structure of (3E,5S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethylhexadecahydro-3H-cyclopenta[α]phenanthren-3-one O-(methacryloyl) oxime, C50H74N2O4
Zeitschrift für Kristallographie - New Crystal Structures, 2023, 238, 1219-1222
9000464 CIFAs4 Cu6 S9P 19.064; 9.83; 9.078
90; 109.5; 107.8
721.242Makovicky, E.; Skinner, B. J.
Studies of the sulfosalts of copper. IV. Structure and twinning of sinnerite, Cu6As4S9
American Mineralogist, 1975, 60, 998-1012
9000566 CIFAs0.195 Bi0.02 Co0.06 Ni1.94 S1.97 Sb1.815P 15.886; 5.886; 5.886
90; 90; 90
203.92Bayliss, P.
Crystal structure refinement of arsenian ullmannite
American Mineralogist, 1977, 62, 369-373
9000595 CIFFe S2P 15.4166; 5.4166; 5.4166
90; 90; 90
158.921Bayliss, P.
Crystal structure refinement of a weakly anisotropic pyrite
American Mineralogist, 1977, 62, 1168-1172
9000789 CIFCa3 H14 O22 Si6P 17.588; 9.793; 7.339
111.77; 103.5; 86.53
492.263Alberti, A.; Galli, E.
The structure of nekoite, Ca3Si6O15*7H2O, a new type of sheet silicate
American Mineralogist, 1980, 65, 1270-1276
9000882 CIFB5 Ca2 Cl H2 O10P 117.495; 6.487; 6.313
60.77; 79.56; 83.96
614.766Wan, C.; Ghose, S.
Parahilgardite, Ca6[B5O9]3Cl3*3H2O: a triclinic piezoelectric zeolite-type pentaborate
American Mineralogist, 1983, 68, 604-613
9001396 CIFCl3 Cs H12 Mg O6P 16.7507; 13.495; 6.75
90.13; 91.15; 90.18
614.801Waizumi, K.; Masuda, H.; Ohtaki, H.; Scripkin, M. Y.; Burkov, K. A.
Crystallographic investigations of [Mg(H2O)6]XCl3 double salts (X = K, Rb, Cs, NH4): Crystal structure of [Mg(H2O)6]CsCl3 Note: modified perovskite structure
American Mineralogist, 1991, 76, 1884-1888
9001991 CIFC20 H34P 111.407; 20.952; 7.406
93.941; 100.75; 80.499
1713.8Bouska, Vladimir; Cisarova, Ivana; Skala, Roman; Dvorak, Zdenek; Zelinka, Jaroslav; Zak, Karel
Hartite from Bilina
American Mineralogist, 1998, 83, 1340-1346
9002779 CIFAl2 Ca0.5 O12 Si4P 15.18; 8.98; 15
90; 90; 90
697.746Viani, A.; Gualtieri, A.; Artioli, G.
The nature of disorder in montmorillonite by simulation of X-ray powder patterns Note: Structural simulation model
American Mineralogist, 2002, 87, 966-975
9003099 CIFAl H2 Li O7 Si2P 18.6121; 4.9579; 7.604
89.892; 114.423; 89.955
295.621Ferro, O.; Quartieri, S.; Vezzalini, G.; Ceriani, C.; Fois, E.; Gamba, A.; Cruciani, G.
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study Sample: T = 30 C
American Mineralogist, 2004, 89, 94-101
9003100 CIFAl H2 Li O6.715 Si2P 18.614; 4.9721; 7.551
89.753; 114.273; 90.154
294.814Ferro, O.; Quartieri, S.; Vezzalini, G.; Ceriani, C.; Fois, E.; Gamba, A.; Cruciani, G.
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study Sample: T = 280 C
American Mineralogist, 2004, 89, 94-101
9003101 CIFAl H2 Li O6.385 Si2P 18.6269; 4.9871; 7.5718
89.765; 114.097; 90.16
297.372Ferro, O.; Quartieri, S.; Vezzalini, G.; Ceriani, C.; Fois, E.; Gamba, A.; Cruciani, G.
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study Sample: T = 400
American Mineralogist, 2004, 89, 94-101
9003102 CIFAl Li O6 Si2P 18.6274; 4.9898; 7.5729
89.737; 114.072; 90.169
297.651Ferro, O.; Quartieri, S.; Vezzalini, G.; Ceriani, C.; Fois, E.; Gamba, A.; Cruciani, G.
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study Sample: T = 468
American Mineralogist, 2004, 89, 94-101
9004095 CIFC6 H6 Ca0.21 Na2 O21 Sr2.79 ZrP 18.966; 8.98; 6.73
102.72; 116.65; 60.66
422.176Grice, J. D.; Perrault, G.
The crystal structure of triclinic weloganite Note: y-coordinate of Sr2 changed.
The Canadian Mineralogist, 1975, 13, 209-216
9004268 CIFB26 Ca9 Cl4 H35 O71P 112.746; 13.019; 9.693
102.24; 102.1; 85.61
1536.1Grice, J. D.; Burns, P. C.; Hawthorne, F. C.
Determination of the megastructures of the borate polymorphs pringleite and ruitenbergite Note: Cell angles modified by Grice, June 2002
The Canadian Mineralogist, 1994, 32, 1-14
9004467 CIFFe0.47 H24 Mg0.83 O173 Pb8.74 U36P 120.9391; 12.1; 16.345
103.87; 115.37; 90.27
3605.39Burns, P. C.
The structure of richetite, a rare lead uranyl oxide hydrate
The Canadian Mineralogist, 1998, 36, 187-199
9004646 CIFCa1.44 F2 Fe0.1 Mg0.5 Mn0.85 Na13.59 Nb0.44 O34 P4 Si4 Sr0.06 Ti2.55 Zr0.47P 15.4206; 7.0846; 20.3641
86.89; 94.42; 89.94
778.553Sokolova, E. V.; Hawthorne, F. C.
The crystal chemistry of the [M3_11-14] trimeric structures: From hyperagpaitic complexes to saline lakes
The Canadian Mineralogist, 2001, 39, 1275-1294
9004672 CIFCs4 Mo3 O20 U3P 17.51; 7.897; 9.774
79.279; 81.269; 87.251
562.827Krivovichev, S. V.; Burns, P. C.
Crystal chemistry of uranyl molybdates. VI. New uranyl molybdate units in the structures of Cs4[(UO2)3O(MoO4)2(MoO5)] and Cs6[(UO2)(MoO4)4]
The Canadian Mineralogist, 2002, 40, 201-209
9004787 CIFAl0.1 Be0.3 Fe0.48 H10 K0.13 Na2.07 O27.17 Si7.6 Ti3.52P 15.2533; 8.7411; 12.948
70.466; 78.472; 89.932
547.653Khomyakov, A. P.; Kulikova, I. E.; Sokolova, E. V.; Hawthorne, F. C.; Kartashov, P. M.
Paravinogradovite, (Na,_)2[(Ti,Fe)4{Si2O6}2{Si3AlO10}(OH)4]H2O, a new mineral species from the Khibina Alkaline Massif, Kola Penninsula, Russia: Description and crystal structure Locality: Khibina Alkaline Massif, Kola Penninsula, Russia
The Canadian Mineralogist, 2003, 41, 989-1002
9005288 CIFAl3 H3 O10 Si2P 16.0885; 7.2832; 7.7234
115.71; 88.85; 92.89
308.186Daniels, P.; Wunder, B.
Al3Si2O7(OH)3, phase Pi (formerly piezotite): Crystal structure of a synthetic high-pressure silicate rediscovered
European Journal of Mineralogy, 1996, 8, 1283-1292
9005406 CIFAs Cu3 H3 O7P 15.445; 5.873; 5.104
114.95; 93.05; 91.92
147.494Sarp, H.; Cerny, R.
Gilmarite, Cu3(AsO4)(OH)3, a new mineral: its description and crystal structure
European Journal of Mineralogy, 1999, 11, 549-555
9005576 CIFAl H2 Li O7 Si2P 18.607; 4.956; 7.601
89.98; 114.38; 89.98
295.318Comodi, P.; Gatta, G. D.; Zanazzi, P. F.
Effects of pressure on the structure of bikitaite P = 0.0001 GPa
European Journal of Mineralogy, 2003, 15, 247-255
9005577 CIFAl H2 Li O7 Si2P 18.543; 4.852; 7.377
89.65; 114.74; 90.34
277.708Comodi, P.; Gatta, G. D.; Zanazzi, P. F.
Effects of pressure on the structure of bikitaite P = 3.2 GPa
European Journal of Mineralogy, 2003, 15, 247-255
9005578 CIFAl H2 Li O7 Si2P 18.605; 4.957; 7.606
89.93; 114.4; 89.85
295.455Comodi, P.; Gatta, G. D.; Zanazzi, P. F.
Effects of pressure on the structure of bikitaite P = 0.0001 GPa after decompression
European Journal of Mineralogy, 2003, 15, 247-255
9006293 CIFO2 SiP 14.8452; 6.9852; 7.0237
113.811; 77.951; 76.701
199.134Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.
Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 10
Physics and Chemistry of Minerals, 1994, 21, 269-284
9006297 CIFO2 SiP 15.8657; 5.1519; 5.3377
92.6936; 90.7338; 90.0688
161.111Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.
Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 14
Physics and Chemistry of Minerals, 1994, 21, 269-284
9006298 CIFO2 SiP 15.098; 5.2954; 6.9599
110.92; 107.558; 83.9309
167.327Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.
Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 15
Physics and Chemistry of Minerals, 1994, 21, 269-284
9006300 CIFO2 SiP 15.5569; 5.2463; 5.9716
88.5667; 114.226; 94.0951
158.353Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.
Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 17
Physics and Chemistry of Minerals, 1994, 21, 269-284
9006303 CIFO2 SiP 15.4515; 5.3227; 5.8091
77.9812; 82.2353; 54.5766
134.326Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.
Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 20
Physics and Chemistry of Minerals, 1994, 21, 269-284
9006304 CIFO2 SiP 14.7209; 4.5622; 6.0394
90.9053; 93.3589; 105.959
124.778Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.
Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 21
Physics and Chemistry of Minerals, 1994, 21, 269-284
9006307 CIFO2 SiP 14.6409; 5.2953; 6.7956
111.506; 93.9553; 90.7337
154.874Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.
Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 24
Physics and Chemistry of Minerals, 1994, 21, 269-284
9007424 CIFH4 Mg3 O9 Si2P 15.434; 5.434; 7.153
90; 90; 120
182.919Auzende, A. L.; Pellenq, R. J. M.; Devouard, B.; Baronnet, A.; Grauby, O.
Atomistic calculations of structural and elastic properties of serpentine minerals: the case of lizardite Note: 1T polytype Note: Hypothetical structure derived using semi-empirical potentials
Physics and Chemistry of Minerals, 2006, 33, 266-275
9007769 CIFH4 K O7 VP 16.501; 7.882; 7.501
107.18; 95.5; 116.2
317.797Lapshin, A. E.; Smolin, Y. I.; Shepelev, Y. F.; Schwendt, P.; Gyepesova, D.
Structure of dipotassium aquadioxotetraperoxodivanadate(V) trihydrate Sample: T = 153 K
Acta Crystallographica, Section C, 1990, 46, 738-741
9007879 CIFC30 Co4 N24 O2P 19.599; 15.344; 8.944
100.47; 113.93; 81.37
1179.77Takazawa, H.; Ohba, S.; Saito, Y.; Ichida, H.; Rasmussen, K.
Structure of (ethylenediamine)(tetramethylenediamine)(trimethylenediamine)- cobalt(III) hexacyanocobaltate(III)monohydrate,-(+)589[Co(en)(tn)(tmd)]- [Co(CN)6].H20
Acta Crystallographica, Section C, 1990, 46, 2354-2357
9008167 CIFAs16.6 Pb11.62 S36P 122.8; 8.357; 7.894
90.05; 97.27; 89.92
1492.03Engel, P.; Nowacki, W.
Die kristallstruktur von baumhauerit
Zeitschrift fur Kristallographie, 1969, 129, 178-202
9009501 CIFCa4.86 F2 H4 K2.87 Na3.14 O32.78 Si12P 110.094; 12.691; 7.24
90; 111.02; 110.2
804.337Rozhdestvenskaya, I. V.; Nikishova, L. V.; Lazebnik, K. A.
The crystal structure of frankamenite
Mineralogical Magazine, 1996, 60, 897-905
9009943 CIFO3 Sn TaP 13.88; 3.88; 3.88
90; 90; 90
58.411Gasperin, M.
Synthese et identification de deux oxydes doubles de tantale et d'etain Sample: synthetic
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1955, 240, 2340-2342
9010147 CIFAl1.71 As0.27 Be3.33 Ca3.78 Fe0.96 Mg7.87 Mn1.35 O40 Sb3 Si5.73P 110.394; 10.777; 8.896
105.953; 96.294; 124.948
738.874Grew, E. S.; Barbier, J.; Britten, J.; Halenius, U.; Shearer, C. K.
The crystal chemistry of welshite, a non-centrosymmetric (P1) aenigmatite- sapphirine-surinamite group mineral
American Mineralogist, 2007, 92, 80-90
9010767 CIFFe2 Na0.41 O10.01 Si4P 15.277; 9.14; 9.6
90; 90; 90
463.025Dainyak, L. G.; Zviagina, B. B.; Rusakov, V. S.; Drits, V. A.
Interpretation of the nontonite-dehydroxylate Mossbauer spectrum using EFG calculations Locality: Garfield, Washington, USA Sample: Model 2
European Journal of Mineralogy, 2006, 18, 753-764
9011296 CIFFe4 H2 K2 Mg2 Na2 O15 Si4 TiP 110.37; 23.129; 5.322
90; 99.55; 90
1258.78Shi, N.; Ma, Z.; Li, G.; Yamnova, M. A.; Pushcharovsky, D. Y.
Structure refinement of monoclinic astrophyllite Locality: Khibina alkaline massif, Russia
Acta Crystallographica, Section B, 1998, 54, 109-114
9011377 CIFB5 Ca2 Cl H2 O10P 16.452; 6.559; 6.286
61.6; 118.72; 105.86
204.867Burns, P. C.; Hawthorne, F. C.
Refinement of the structure of hilgardite-1A Locality: Penobsquis potash deposit, Sussex, New Brunswick
Acta Crystallographica, Section C, 1994, 50, 653-655
9011429 CIFAs19 Pb4 S68 Sb21 Tl8P 116.32; 21.318; 8.543
83.98; 89.06; 83.2
2934.99Nagl, A.
The crystal structure of a thallium sulfosalt, Tl8Pb4Sb21As19S68
Zeitschrift fur Kristallographie, 1979, 150, 85-106
9011498 CIFBe4 Ca3.94 Ce0.12 F3.46 La0.06 Na3.76 Nd0.09 O24.54 Pr0.03 Si8P 17.417; 7.398; 9.986
90; 90; 90
547.941Cannillo, E.; Giuseppetti, G.; Mazzi, F.; Tazzoli, V.
The crystal structure of a rare earth bearing leucophanite: (Ca,RE)CaNa2Be2Si4O12(F,O)2
Zeitschrift fur Kristallographie, 1992, 202, 71-79
9011582 CIFAu2 Te3P 112.11; 13.44; 10.8
104.38; 97.5; 107.93
1578.64Bachechi, F.
Crystal structure of montbrayite Locality: Robb-Montbray, Quebec
Nature Physical Science, 1971, 231, 67-68
9011775 CIFB22 Ca4 Cl H36 K O46P 16.5; 23.96; 6.62
95.68; 119.6; 90.59
889.957Rastsvetaeva, R. K.; Andrianov, V. I.; Genkina, E. A.; Sokolova, T. N.; Kashaev, A. A.
Crystal structure of volkovskite KCa4B22O32(OH)10Cl*4H2O from Nepkii deposit (E. Siberia) Locality: Eastern Siberia
Kristallografiya, 1992, 37, 326-333
9011780 CIFAl24 Ca4 Na28 O119 S8.49 Si24P 19.067; 12.896; 25.708
89.98; 90.08; 90.22
3005.96Evsyunin, V. G.; Sapozhnikov, A. N.; Kashaev, A. A.; Rastsvetaeva, R. K.
Crystal structure of triclinic lazurite Loclaity: Malaya-Bystray deposit, Lake Baikal, Russia
Kristallografiya, 1997, 42, 1014-1021
9011852 CIFBa4 Ca0.16 Fe0.2 Mg0.27 Na2.33 O26 S2 Si4 Ti3P 114.76; 7.14; 5.38
90; 95; 99
557.814Chernov, A. N.; Ilyukhin, V. V.; Maksimov, B. A.; Belov, N. V.
Crystal structure of innelite - Na2Ba3(Ba,K,Mn)(Ca,Na)Ti(TiO2)2[Si2O7]2(SO4)2
Soviet Physics Crystallography, 1971, 16, 65-69
9011860 CIFFe4 S5P 18.34; 8.54; 10.74
87.33; 94.5; 92
761.381Organova, N. I.; Drits, V. A.; Dmitrik, A. L.
Structural study of tochilinite. II. Acicular variety: Unusual diffraction patterns Note: sulfide layer portion of structure only Note: corrections to Fe5 from ICSD
Soviet Physics Crystallography, 1974, 18, 606-609
9011881 CIFCa0.6 Fe0.6 H16 K0.2 Mn0.45 Na4.5 Nb0.8 O44 Si8 Ti6.6 Zr0.25P 18.7; 8.728; 11.688
94.31; 98.62; 105.62
838.839Rastsvetaeva, R. K.; Andrianov, V. I.
New data on the crystal structure of murmanite
Soviet Physics Crystallography, 1986, 31, 44-48
9011896 CIFB5 Ca2 Cl H2 O10P 16.463; 6.564; 6.302
61.63; 118.77; 105.78
205.878Rumanova, I. M.; Iorysh, Z. I.; Belov, N. V.
Crystal structure of triclinic chilgardite Ca2[B5O9]Cl*H2O = Ca2[B3±B2deltaO9]Cl*H2O
Soviet Physics Doklady, 1977, 22, 460-462
9011905 CIFAl F5 H2 O10 Si2 Y4P 18.606; 8.672; 4.317
102.79; 97.94; 116.66
270.162Sokolova, E. V.; Egorov-Tismenko Y K; Voloshin, A. V.; Pakhomovsky, Y. A.
Crystal structure of the new Y-Al silicate kuliokite-(Y), Y4Al[SiO4]2(OH)2F5
Soviet Physics Doklady, 1986, 31, 601-603
9011918 CIFH12 Mn Na2 O22 Si4 Ti3P 15.5; 7; 11.94
96; 100.433; 88.916
449.614Khalilov, A. D.; Mamedov, K. S.; Makarov, E. S.; Pyanzina, L. A.
Crystal structure of murmanite
Doklady Akademii Nauk SSSR, 1965, 161, 1409-1411
9012519 CIFCa H8 O14 P2 V2P 16.3484; 6.35; 6.597
106.81; 94.09; 90.02
253.867Kang, H. Y.; Lee, W. C.; Wang, S. L.
Hydrothermal synthesis and structural characterization of four layered vanadyl(IV) phosphate hydrates A(VO)2(PO4)2*4H2O (A=Co,Ca,Sr,Pb)
Inorganic Chemistry, 1992, 31, 4743-4748
9012667 CIFCa8 Cl2 Mg O16 Si4P 115.1; 15.11; 15.092
90.06; 90.01; 89.93
3443.4Rastsvetaeva, R. K.; Zadov, A. E.; Chukanov, N. V.
Crystal structure of low-symmetry rondorfite
Crystallography Reports, 2008, 53, 199-205
9012684 CIFAs1.22 H12.72 N1.15 Na0.09 O18 P0.78 U2P 17.173; 7.167; 9.3
90.13; 90.09; 89.96
478.101Rastsvetaeva, R. K.; Sidorenko, G. A.; Ivanova, A. G.; Chukanov, N. V.
Structural model of uramarsite
Crystallography Reports, 2008, 53, 771-774
9012772 CIFCa H8 O14 P2 V2P 16.354; 6.329; 6.598
106.72; 94.1; 90.06
253.402Franke, W. A.; Luger, P.; Weber, M.; Ivanova, T. I.
Low hydrothermal growth of sincosite Ca(VO/PO4)2*4H2O
Zapiski Vserossijskogo Mineralogicheskogo Obshchestva, 1997, 85-86
9013984 CIFCa3 H6 O10 Si2P 116.33; 5.6389; 11.685
90.08; 126.446; 89.95
865.546Rastsvetaeva, R. K.; Chukanov, N. V.; Zadov, A. E.
Refined structure of afwillite from the northern Baikal region
Crystallography Reports, 2009, 54, 418-422
9014910 CIFCu2 O7 V2P 17.687; 5.54982; 10.09
104; 110.45; 46.17
290.958Yashima, M.; Suzuki, R. O.
Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: A GGA+U study Note: this is a modification of the monoclinic structure from the Calvo & Faggiani (1975) paper, in the triclinic setting
Physical Review B, 2009, 79, 125201-125206
9015059 CIFFe O2P 110.821; 6.002; 10.514
90; 92.6; 90
682.157Fernandez-Martinez A; Timon, V.; Roman-Ross G; Cuello, G. J.; Daniels, J. E.; Ayora, C.
The structure of schwertmannite, a nanocrystalline iron oxyhydroxysulfate Note: Model 1, positions of sulfate groups not determined
American Mineralogist, 2010, 95, 1312-1322
9015143 CIFAl0.2 Ba1.6 Ca0.4 F Fe1.4 K0.1 Mg0.9 Mn0.5 Na1.1 Nb0.2 O17 Si4 Sr0.3 Ti1.3P 15.4027; 7.0656; 10.2178
99.816; 99.624; 90.085
378.747Rastsvetaeva, R. K.; Aksenov, S.; Chukanov, N.
Crystal structure of schüllerite, a new mineral of the heterophyllosilicate family
Doklady Chemistry, 2011, 437, 90-94
9015185 CIFFe8 O17P 110.821; 6.002; 10.514
90; 92.6; 90
682.157Fernandez-Martinez A; Timon, V.; Roman-Ross G; Cuello, G. J.; Daniels, J. E.; Ayora, C.
The structure of schwertmannite, a nanocrystalline iron oxyhydroxysulfate Note: Model 2, positions of sulfate groups not determined
American Mineralogist, 2010, 95, 1312-1322
9015343 CIFCa2 Fe2 H O15 Si5P 112.18; 6.68; 7.5
93.98; 112.32; 86.05
562.539Kosoi, A. L.
Structure of babingtonite
Kristallografiya, 1975, 20, 730-739
9015435 CIFC2 H2 Ba0.03 Ca0.15 Ce0.2 Dy0.03 Er0.01 Gd0.02 La0.1 Na0.4 Nd0.05 O7 Pr0.01 Sr0.73 Y0.26 Yb0.01P 18.983; 8.985; 6.78
116.25; 102.76; 60
425.041Tjy, C. T. L.; Pobedimskaya, E. A.; Nadezhina, T. N.; Khomyakov, A. P.
Polymorphism of donnayite (Na,TR)Sr(CO3)2*H2O
Moscow University Geology Bulletin, 1992, 47, 60-70
9015870 CIFCu2 O7 V2P 17.8468; 5.6213; 10.18
103.61; 109.71; 45.74
302.746Yashima, M.; Suzuki, R. O.
Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: A GGA+U study Note: theoretical study, in a triclinic setting
Physical Review B, 2009, 79, 125201-125206
9015974 CIFMg39 O120 Si28P 135.02; 9.23; 7.89
112.94; 90; 90
2348.62Dodony, I.; Posfai, M.; Buseck, P. R.
Revised structure models for antigorite: An HRTEM study Note: n = 14
American Mineralogist, 2002, 87, 1443-1457
9016123 CIFAs2 H10 Mn3 O14P 15.5828; 9.766; 5.5455
94.467; 111.348; 93.85
279.26Callegari, A. M.; Boiocchi, M.; Ciriotti, M. E.; Balestra, C.
Coralloite, Mn2+Mn3+2(AsO4)2(OH)2*4H2O, a new mixed valence Mn hydrate arsenate: crystal structure and relationships with bermanite and whitmoreite mineral groups
American Mineralogist, 2012, 97, 727-734
9016230 CIFH4 Na2 O11 Si2 Ti2P 15.383; 7.053; 12.17
93.16; 107.82; 90.06
439.135Khalilov, A. D.
Refinement of the crystal structure of murmanite and new data on its crystal-chemical characteristics
Mineralogiceskij Zhurnal, 1989, 11, 19-27
9016233 CIFMg48 O147 Si34P 143.5; 9.23; 7.27
90; 92; 84.75
2904.91Dodony, I.; Posfai, M.; Buseck, P. R.
Revised structure models for antigorite: An HRTEM study Note: n = 17
American Mineralogist, 2002, 87, 1443-1457
9016345 CIFAl5.68 B3 Cr0.315 Fe0.635 H3 Mg2.001 Na0.96 Ni0.158 O31 Si6 Ti0.039 V0.031P 115.903; 15.9118; 7.2304
90.063; 89.793; 119.742
1588.59Hughes, J. M.; Rakovan, J.; Ertl, A.; Rossman, G. R.; Baksheev, I.; Bernhardt, H.-J.
Dissymmetrization in tourmaline: the atomic arrangement of sectorally zoned triclinic Ni-bearing dravite
The Canadian Mineralogist, 2011, 49, 29-40
9016769 CIFC20 H34P 111.407; 20.952; 7.406
93.941; 100.75; 80.499
1713.8Bouska, V.; Cisarova, I.; Skala, R.; Dvorak, A.; Zelinka, J.; Zak, K.
Hartite from Bilina
American Mineralogist, 1998, 83, 1340-1346
9016779 CIFAl H2 Li O7 Si2P 18.6061; 4.9573; 7.597
89.94; 114.407; 89.98
295.146Ferro, O.; Quartieri, S.; Vezzalini, G.; Fois, E.; Gamba, A.; Tabacchi, G.
High-pressure behaviour of bikitaite: An integrated theoretical and experimental approach Sample at P = 0 GPa
American Mineralogist, 2002, 87, 1415-1425
9016797 CIFAl2.936 Ca0.06 Fe0.438 H17.6 Mg5.68 Na0.04 O30.8 Si5.664 Ti0.042P 15.3434; 9.254; 14.34
90.0002; 97.0909; 90.0002
703.658Arguelles, A.; Leoni, M.; Blanco, J. A.; Marcos, C.
Semi-ordered crystalline structure of the Santa Olalla vermiculite inferred from X-ray powder diffraction
American Mineralogist, 2010, 95, 126-134
9016992 CIFMg2 O4 SiP 14.695; 9.201; 5.311
93.1; 107.264; 98.133
215.766Finkelstein, G. J.; Dera, P. K.; Jahn, S.; Oganov, A. R.; Holl, C. M.; Meng, Y.; Duffy, T. S.
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling Note: P = 52.4 GPa
American Mineralogist, 2014, 99, 35-43
9017162 CIFB22 Ca4 Cl H18 K O46P 16.535; 24.185; 6.589
92.626; 119.132; 97.298
895.288Poulin, R. S.; Grice, J. D.
Volkovskite, a complex borate mineral: refined crystallographic data and optics
The Canadian Mineralogist, 2013, 51, 157-169
9017172 CIFC2 H2 Li2 Na6 O34 P6 Y3 Zr3P 110.9977; 10.9985; 10.9966
90.074; 89.984; 89.969
1330.13McDonald, A. M.; Back, M. E.; Gault, R. A.; Horvath, L.
Peatite-(Y) and ramikite-(Y), two new Na-Li-Y±Zr phosphate-carbonate minerals from the Poudrette pegmatite, Mont Saint-Hilaire, Quebec
The Canadian Mineralogist, 2013, 51, 569-596
9017187 CIFAs4 Cu6 S9P 19.103; 9.86; 9.111
90.27; 109.53; 107.58
729.618Bindi, L.; Makovicky, E.; Nestola, F.; Battisti, L. D.
Sinnerite, Cu6As4S9, from the Lengenbach Quarry, Binn Valley, Switzerland: Description and re-investigation of the crystal structure
The Canadian Mineralogist, 2013, 51, 851-860
9017425 CIFH12 O13 S Zn4P 18.312; 14.545; 18.504
89.71; 90.05; 90.13
2237.06Rastsvetaeva, R. K.; Aksenov, S. M.; Chukanov, N. V.; Verin, I. A.
Crystal structure of a new mineral lahnsteinite Zn4(SO4)(OH)6*3H2O
Crystallography Reports, 2012, 57, 737-741
9017552 CIFAs24 Pb4.01 S68 Sb15.99 Tl8P 116.218; 42.546; 8.58
95.7; 90.18; 96.38
5853.94Bindi, L.; Nestola, F.; Guastoni, A.; Secco, L.
The crystal structure of dalnegroite, Tl5-xPb2x(As,Sb)21-xS34: a masterpiece of structural complexity
Mineralogical Magazine, 2013, 74, 999-1012
9017679 CIFAl Cu2 H9.32 O10 S0.33 Sb0.33P 16.331; 2.913; 10.727
93.77; 96.34; 79.03
192.824Mills, S. J.; Christy, A. G.; Schnyder, C.; Favreau, G.; Price, J. R.
The crystal structure of camerolaite and structural variation in the cyanotrichite family of merotypes
Mineralogical Magazine, 2014, 78, 1527-1552

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