#------------------------------------------------------------------------------
#$Date: 2017-05-09 10:02:21 +0200 (Tue, 09 May 2017) $
#$Revision: 196576 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/22/82/7228252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7228252
loop_
_publ_author_name
'Klaus-Jurgen Range'
'Franz Rau'
'Ulrich Klement'
_publ_section_title
;
 High-Pressure Synthesis and Structure Refinement of SrVO3, Sr2VO4, and
 Sr3V2O7
;
_journal_name_full               'Zeitschrift fur Naturforschung B'
_journal_page_first              1315
_journal_page_last               1318
_journal_paper_doi               10.1515/znb-1991-1006
_journal_volume                  46
_journal_year                    1991
_chemical_formula_moiety         'O7 V2, 3(Sr)'
_chemical_formula_sum            'O7 Sr3 V2'
_chemical_formula_weight         476.739
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.839(1)
_cell_length_b                   3.839(1)
_cell_length_c                   20.262(2)
_cell_volume                     298.62(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    6.66
_exptl_crystal_density_diffrn    5.30
_exptl_crystal_F_000             432
_refine_ls_number_parameters     19
_refine_ls_number_reflns         109
_refine_ls_R_factor_gt           0.020
_refine_ls_wR_factor_gt          0.029
_cod_data_source_file            Z-Naturforsch-1991-46b-1315-1318-2.cif
_cod_data_source_block           Sr3V2O7
_cod_original_cell_volume        298.62(6)
_cod_database_code               7228252
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 x,-y,-z
6 y,x,-z
7 -x,y,-z
8 -y,-x,-z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 -x,y,z
14 -y,-x,z
15 x,-y,z
16 y,x,z
17 1/2+x,1/2+y,1/2+z
18 1/2-y,1/2+x,1/2+z
19 1/2-x,1/2-y,1/2+z
20 1/2+y,1/2-x,1/2+z
21 1/2+x,1/2-y,1/2-z
22 1/2+y,1/2+x,1/2-z
23 1/2-x,1/2+y,1/2-z
24 1/2-y,1/2-x,1/2-z
25 1/2-x,1/2-y,1/2-z
26 1/2+y,1/2-x,1/2-z
27 1/2+x,1/2+y,1/2-z
28 1/2-y,1/2+x,1/2-z
29 1/2-x,1/2+y,1/2+z
30 1/2-y,1/2-x,1/2+z
31 1/2+x,1/2-y,1/2+z
32 1/2+y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr Uiso 0.00000 0.00000 0.50000 1.000 0.0044(3) . . . .
Sr2 Sr Uiso 0.00000 0.00000 0.31578(5) 1.000 0.0046(1) . . . .
V V Uiso 0.00000 0.00000 0.09630(10) 1.000 0.0038(4) . . . .
O1 O Uiso 0.00000 0.00000 0.00000 1.000 0.014(2) . . . .
O2 O Uiso 0.00000 0.00000 0.1932(4) 1.000 0.0051(13) . . . .
O3 O Uiso 0.00000 0.50000 0.0949(3) 1.000 0.0063(13) . . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 V O2 180.00(2) . . . yes
O1 V O3 89.15(19) . . . yes
O1 V O3 89.15(19) . . 1_545 yes
O1 V O3 89.15(19) . . 2_555 yes
O1 V O3 89.15(19) . . 2_655 yes
O2 V O3 90.85(19) . . . yes
O2 V O3 90.85(19) . . 1_545 yes
O2 V O3 90.85(19) . . 2_555 yes
O2 V O3 90.85(19) . . 2_655 yes
O3 V O3 178.3(3) . . 1_545 yes
O3 V O3 89.99(1) . . 2_555 yes
O3 V O3 89.99(1) . . 2_655 yes
O3 V O3 89.99(1) 1_545 . 2_555 yes
O3 V O3 89.99(1) 1_545 . 2_655 yes
O3 V O3 178.3(3) 2_555 . 2_655 yes
V O1 V 180.00 . . 5_555 yes
V O3 V 178.3(4) . . 1_565 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V O1 1.951(2) . . yes
V O2 1.963(8) . . yes
V O3 1.9197(5) . . yes
V O3 1.9197(5) . 1_545 yes
V O3 1.9197(5) . 2_555 yes
V O3 1.9197(5) . 2_655 yes
