# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-25T09:49:50+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Journal of Physical Chemistry') AND volume = 82 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1509624","12.3045","","12.3045","","12.3045","","90","","90","","90","","1862.91","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Ag11.54 Si12 Al12 O48","","- Ag11.54 Al12 O48 Si12 -","- Ag11.54 Al12 O48 Si12 -","- Ag11.54 Al12 O48 Si12 -","1","0.0208333","","Kim, Y.; Seff, K.","The crystal structure of dehydrated fully silver(1+) ionexchanged zeolite A reduced by hydrogen and reoxidized by oxygen, both at 330 degree C. The loss of long range order and its subsequent return","Journal of Physical Chemistry","1978","82","","921","924","","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1509950","12.245","","12.245","","12.245","","90","","90","","90","","1836.02","","","","","","","","","","","","","5","P m -3 m","-P 4 2 3","221","","Ag6.5 Tl5.5 Si12 Al12 O48","","- Ag6.5 Al12 O48 Si12 Tl5.5 -","- Ag6.5002 Al12 O48 Si12 Tl5.5 -","- Ag6.5002 Al12 O48 Si12 Tl5.5 -","1","0.0208333","","Kim, Y.; Seff, K.","The crystal structure of zeolite A exchanged with Ag+ and Tl+, Ag6.5 Tl5.5 A, evacuated at 400 degree C. A partial mechanism for the intrazeolitic reduction of Ag+ to form hexasilver","Journal of Physical Chemistry","1978","82","","1307","1311","10.1021/j100500a022","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1510000","12.259","","12.259","","12.259","","90","","90","","90","","1842.32","","","","","","","","","","","","","5","P m -3 m","-P 4 2 3","221","","Ag9.8 Si12 Al12 O48 (Br2)6","","- Ag9.8 Al12 Br12 O48 Si12 -","- Ag9.8 Al12 Br12 O48 Si12 -","- Ag9.8 Al12 Br12 O48 Si12 -","1","0.0208333","","Seff, K.; Kim, Y.","The crystal structure of a bromine sorption complex of dehydrated fully silver(1+) ion-exchanged zeolite A","Journal of Physical Chemistry","1978","82","","925","929","10.1021/j100497a017","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1525228","6.902","","6.961","","15.982","","87.66","","85.22","","60.81","","668.009","","","","","","","","","","","","","4","P -1","-P 1","2","","Mg3 (P O4)2 (H2 O)22","","- H44 Mg3 O30 P2 -","- H44 Mg3 O30 P2 -","- H44 Mg3 O30 P2 -","1","0.5","","Schroeder, L.W.; Mathew, M.; Brown, W.E.","(X O4)(-n) ion hydration. The crystal structure of Mg3 (P O4)2 (H2 O)22","Journal of Physical Chemistry","1978","82","","2335","2340","","","","","","","","","","","","","","","","","","","","","","has coordinates","146150","2020-10-21","18:00:00",""
"1529937","12.263","","12.263","","12.263","","90","","90","","90","","1844.12","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","Ni3 Na4 (Si12 Al12 O48) O9 (H2 O)21","","- Al12 H42 Na4 Ni3 O78 Si12 -","- Al12 Na4 Ni3 O78.0016 Si12 -","- Al12 Na4 Ni3 O78.0016 Si12 -","1","0.0208333","","Firor, R.L.; Seff, K.","Hydrolysis in zeolites. Five-coordinate aluminum(III). Investigations of two hydrated partially ion-exchanged zeolite A crystal structures, Ni(II) Na-A and Fe(II) Na-A","Journal of Physical Chemistry","1978","82","","1650","1655","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1529938","12.238","","12.238","","12.238","","90","","90","","90","","1832.87","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","Fe2.7 Na2 (Si12 Al12 O48) (H2 O)14.8","","- Al12 Fe2.7 H29.6 Na2 O62.8 Si12 -","- Al12 Fe2.7 Na2 O62.8008 Si12 -","- Al12 Fe2.7 Na2 O62.8008 Si12 -","1","0.0208333","","Firor, R.L.; Seff, K.","Hydrolysis in zeolites. Five-coordinate aluminum(III). Investigations of two hydrated partially ion-exchanged zeolite A crystal structures, Ni(II) Na-A and Fe(II) Na-A","Journal of Physical Chemistry","1978","82","","1650","1655","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530166","12.206","","12.206","","12.206","","90","","90","","90","","1818.53","","","","","","","","","","","","","5","P m -3 m","-P 4 2 3","221","","Ag12 Si12 Al12 O48 (H2 O)3","","- Ag12 Al12 H6 O51 Si12 -","- Ag12.0008 Al12 O51 Si12 -","- Ag12.0008 Al12 O51 Si12 -","1","0.0208333","","Kim, Y.; Seff, K.","Evidence for near zero coordinate silver(I). the crystal structures of fully and partially hydrated fully Ag+ exchanged zeolite A","Journal of Physical Chemistry","1978","82","","1071","1077","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""