#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002983.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002983
loop_
_publ_author_name
'Evans, J.S.O.'
'Hanson, J.C.'
'Sleight, A.W.'
_publ_section_title
;
 Room-Temperature Superstructure of ZrV₂O₇
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              705
_journal_page_last               713
_journal_paper_doi               10.1107/S0108768198000962
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Zr1 V2 O7 '
_chemical_formula_sum            'O7 V2 Zr'
_chemical_formula_weight         305.0988
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            108
_cell_length_a                   26.296
_cell_length_b                   26.296
_cell_length_c                   26.296
_cell_measurement_temperature    298
_cell_volume                     18183.148
_diffrn_measurement_device       'Fuji Image Plate system'
_diffrn_measurement_method       '4°/3° φ'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.088
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            77208
_exptl_absorpt_coefficient_mu    4.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.009
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.00
_refine_diff_density_min         -2.39
_refine_ls_extinction_method     'Larson (1970) (equation 22)'
_refine_ls_goodness_of_fit_obs   0.905
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6972
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Third order Chebyshev polynomial, coefficients 0.280, 0.245, 0.056'
_refine_ls_wR_factor_obs         0.0414
_reflns_number_observed          6972
_reflns_number_total             10158
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr0528.cif
_cod_data_source_block           cr0528a
_cod_original_cell_volume        18183.15
_cod_original_formula_sum        'O7 V2 Zr1'
_cod_database_code               2002983
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr(1) 0.497434(8) -0.001114(8) 0.165602(8) 0.0063
Zr(2) 0.500084(8) 0.326610(10) 0.164329(9) 0.0061
Zr(3) 0.496217(8) 0.170143(9) 0.343840(10) 0.0054
Zr(4) 0.331355(8) 0.162024(9) 0.166102(8) 0.0064
Zr(5) 0.334645(8) 0.334645(8) 0.334645(8) 0.0068
Zr(6) 0.5000 0.5000 0.0000 0.0064
V(1) 0.46207(2) 0.12653(2) 0.13145(2) 0.0099
V(2) 0.47030(2) 0.45683(2) 0.12993(2) 0.0094
V(3) 0.36952(2) 0.29152(2) 0.12774(2) 0.0094
V(4) 0.29521(2) 0.36857(2) 0.20539(2) 0.0096
V(5) 0.30164(2) 0.12878(2) 0.03361(2) 0.0086
V(6) 0.37478(2) 0.21139(2) -0.03950(2) 0.0097
V(7) 0.53727(2) 0.54143(2) 0.20594(2) 0.0096
V(8) 0.53403(2) 0.20035(2) 0.21313(2) 0.0092
V(9) 0.20147(2) 0.20147(2) 0.20147(2) 0.0103
V(10) 0.53834(2) -0.03834(2) 0.03834(2) 0.0087
V(11) 0.12459(2) 0.12459(2) 0.12459(2) 0.0093
O(11) 0.48004(8) 0.06539(8) 0.12620(8) 0.0193
O(12) 0.40009(8) 0.12892(9) 0.14660(9) 0.0237
O(13) 0.47258(9) 0.15725(8) 0.07648(8) 0.0197
O(21) 0.49048(8) 0.39627(8) 0.12804(8) 0.0205
O(22) 0.47260(10) 0.48128(9) 0.07129(8) 0.0231
O(23) 0.41032(8) 0.45904(8) 0.15181(9) 0.0202
O(31) 0.35240(10) 0.30830(10) 0.06917(9) 0.0259
O(32) 0.35650(10) 0.22994(9) 0.13590(10) 0.0281
O(33) 0.43193(8) 0.30130(10) 0.13571(9) 0.0242
O(41) 0.23557(8) 0.36060(9) 0.18436(9) 0.0238
O(42) 0.31330(10) 0.42848(9) 0.19510(10) 0.0257
O(43) 0.29834(9) 0.35604(9) 0.26787(8) 0.0232
O(51) 0.30180(9) 0.14271(9) 0.09573(8) 0.0227
O(52) 0.24174(8) 0.12759(9) 0.01154(9) 0.0209
O(53) 0.32893(8) 0.07216(8) 0.02455(9) 0.0214
O(61) 0.35597(8) 0.27237(8) -0.03702(8) 0.0201
O(62) 0.43498(8) 0.20653(8) -0.01851(9) 0.0218
O(63) 0.37015(9) 0.18931(9) -0.09934(8) 0.0229
O(71) 0.52060(9) 0.53508(8) 0.26734(8) 0.0221
O(72) 0.51715(9) 0.59745(8) 0.18395(9) 0.0237
O(73) 0.60074(8) 0.53739(9) 0.20051(9) 0.0229
O(81) 0.51072(9) 0.25854(8) 0.20207(9) 0.0231
O(82) 0.59407(8) 0.19718(9) 0.19242(9) 0.0229
O(83) 0.53230(9) 0.18804(9) 0.27580(8) 0.0234
O(91) 0.26222(8) 0.19510(10) 0.18376(9) 0.0248
O(101) 0.59815(8) -0.01624(8) 0.03707(8) 0.0194
O(111) 0.06452(8) 0.14578(9) 0.12622(9) 0.0217
O(108) 0.4973(10) 0.15500(10) 0.18070(10) 0.0307
O(207) 0.51010(10) 0.49200(10) 0.17070(10) 0.0323
O(304) 0.33620(10) 0.32710(10) 0.17300(10) 0.0363
O(506) 0.33570(10) 0.17590(10) 0.00040(10) 0.0335
O(911) 0.16284(9) 0.16284(9) 0.16284(9) 0.0360
O(1010) 0.5000 0.0000 0.0000 0.0361
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Zr(1) O(11) V(1) 145.40(10) yes
Zr(4) O(12) V(1) 157.20(10) yes
Zr(1) O(13) V(1) 155.80(10) yes
Zr(2) O(21) V(2) 149.30(10) yes
Zr(6) O(22) V(2) 160.1(2) yes
Zr(3) O(23) V(2) 153.30(10) yes
Zr(2) O(31) V(3) 173.7(2) yes
Zr(4) O(32) V(3) 162.8(2) yes
Zr(2) O(33) V(3) 161.90(10) yes
Zr(4) O(41) V(4) 165.3(2) yes
Zr(3) O(42) V(4) 168.3(2) yes
Zr(5) O(43) V(4) 154.70(10) yes
Zr(4) O(51) V(5) 157.90(10) yes
Zr(3) O(52) V(5) 156.20(10) yes
Zr(1) O(53) V(5) 156.50(10) yes
Zr(2) O(61) V(6) 153.20(10) yes
Zr(1) O(62) V(6) 153.00(10) yes
Zr(5) O(63) V(6) 157.30(10) yes
Zr(1) O(71) V(7) 158.20(10) yes
Zr(3) O(72) V(7) 171.3(2) yes
Zr(2) O(73) V(7) 149.80(10) yes
Zr(2) O(81) V(8) 157.70(10) yes
Zr(4) O(82) V(8) 159.5(2) yes
Zr(3) O(83) V(8) 154.20(10) yes
Zr(3) O(111) V(11) 159.00(10) yes
Zr(4) O(91) V(9) 160.8(2) yes
Zr(1) O(101) V(10) 153.60(10) yes
V(1) O(108) V(8) 159.3(2) yes
V(2) O(207) V(7) 162.9(2) yes
V(3) O(304) V(4) 166.2(2) yes
V(5) O(506) V(6) 167.6(2) yes
V(9) O(911) V(11) 180 yes
V(10) O(101) V(10) 180 yes
O(11) Zr(1) O(13) 91.23(9) no
O(12) Zr(4) O(32) 89.40(10) no
O(11) Zr(1) O(53) 88.25(9) no
O(12) Zr(4) O(41) 90.80(10) no
O(13) Zr(1) O(53) 177.79(8) no
O(32) Zr(4) O(41) 88.60(10) no
O(11) Zr(1) O(62) 176.57(9) no
O(12) Zr(4) O(51) 90.20(10) no
O(13) Zr(1) O(62) 92.01(9) no
O(32) Zr(4) O(51) 89.40(10) no
O(53) Zr(1) O(62) 88.54(9) no
O(41) Zr(4) O(51) 177.69(9) no
O(11) Zr(1) O(71) 89.27(9) no
O(12) Zr(4) O(82) 89.90(10) no
O(13) Zr(1) O(71) 91.66(9) no
O(32) Zr(4) O(82) 178.80(10) no
O(53) Zr(1) O(71) 90.48(9) no
O(41) Zr(4) O(82) 90.50(10) no
O(62) Zr(1) O(71) 89.52(9) no
O(51) Zr(4) O(82) 91.60(10) no
O(11) Zr(1) O(101) 90.56(9) no
O(12) Zr(4) O(91) 178.63(9) no
O(13) Zr(1) O(101) 88.90(9) no
O(32) Zr(4) O(91) 90.20(10) no
O(53) Zr(1) O(101) 88.96(9) no
O(41) Zr(4) O(91) 90.50(10) no
O(62) Zr(1) O(101) 90.61(9) no
O(51) Zr(4) O(91) 88.50(10) no
O(71) Zr(1) O(101) 179.42(9) no
O(82) Zr(4) O(91) 90.50(10) no
O(21) Zr(2) O(31) 88.70(10) no
O(43) Zr(5) O(43) 88.00(10) no
O(21) Zr(2) O(33) 90.70(10) no
O(43) Zr(5) O(43) 88.00(10) no
O(31) Zr(2) O(33) 178.90(10) no
O(43) Zr(5) O(43) 88.00(10) no
O(21) Zr(2) O(61) 89.04(9) no
O(43) Zr(5) O(63) 90.30(10) no
O(31) Zr(2) O(61) 90.70(10) no
O(43) Zr(5) O(63) 90.82(9) no
O(33) Zr(2) O(61) 90.24(9) no
O(43) Zr(5) O(63) 177.98(9) no
O(21) Zr(2) O(73) 89.44(9) no
O(43) Zr(5) O(63) 90.82(9) no
O(31) Zr(2) O(73) 88.70(10) no
O(43) Zr(5) O(63) 177.98(9) no
O(33) Zr(2) O(73) 90.30(10) no
O(43) Zr(5) O(63) 90.30(10) no
O(61) Zr(2) O(73) 178.38(9) no
O(63) Zr(5) O(63) 90.82(9) no
O(21) Zr(2) O(81) 178.31(9) no
O(43) Zr(5) O(63) 177.98(9) no
O(31) Zr(2) O(81) 89.90(10) no
O(43) Zr(5) O(63) 90.30(10) no
O(33) Zr(2) O(81) 90.80(10) no
O(43) Zr(5) O(63) 90.82(9) no
O(61) Zr(2) O(81) 90.04(9) no
O(63) Zr(5) O(63) 90.82(9) no
O(73) Zr(2) O(81) 91.46(9) no
O(63) Zr(5) O(63) 90.82(9) no
O(23) Zr(3) O(42) 89.72(9) no
O(22) Zr(6) O(22) 180.0 no
O(23) Zr(3) O(52) 89.84(9) no
O(22) Zr(6) O(22) 91.00(10) no
O(42) Zr(3) O(52) 91.20(10) no
O(22) Zr(6) O(22) 89.00(10) no
O(23) Zr(3) O(72) 90.17(9) no
O(22) Zr(6) O(22) 89.00(10) no
O(42) Zr(3) O(72) 90.60(10) no
O(22) Zr(6) O(22) 91.00(10) no
O(52) Zr(3) O(72) 178.30(10) no
O(22) Zr(6) O(22) 180 no
O(23) Zr(3) O(83) 178.68(9) no
O(22) Zr(6) O(22) 89.00(10) no
O(42) Zr(3) O(83) 89.30(10) no
O(22) Zr(6) O(22) 91.00(10) no
O(52) Zr(3) O(83) 91.01(9) no
O(22) Zr(6) O(22) 91.00(10) no
O(72) Zr(3) O(83) 89.01(9) no
O(22) Zr(6) O(22) 89.00(10) no
O(23) Zr(3) O(111) 90.95(9) no
O(22) Zr(6) O(22) 91.00(10) no
O(42) Zr(3) O(111) 179.30(10) no
O(22) Zr(6) O(22) 89.00(10) no
O(52) Zr(3) O(111) 88.54(9) no
O(22) Zr(6) O(22) 89.00(10) no
O(72) Zr(3) O(111) 89.76(9) no
O(22) Zr(6) O(22) 91.00(10) no
O(83) Zr(3) O(111) 90.08(9) no
O(22) Zr(6) O(22) 180.0 no
O(11) V(1) O(12) 109.20(10) no
O(71) V(7) O(72) 109.70(10) no
O(11) V(1) O(13) 110.10(10) no
O(71) V(7) O(73) 109.60(10) no
O(12) V(1) O(13) 110.20(10) no
O(72) V(7) O(73) 110.00(10) no
O(11) V(1) O(108) 108.60(10) no
O(71) V(7) O(207) 109.20(10) no
O(12) V(1) O(108) 108.70(10) no
O(72) V(7) O(207) 110.10(10) no
O(13) V(1) O(108) 110.00(10) no
O(73) V(7) O(207) 108.30(10) no
O(21) V(2) O(22) 109.00(10) no
O(81) V(8) O(82) 109.50(10) no
O(21) V(2) O(23) 109.90(10) no
O(81) V(8) O(83) 109.70(10) no
O(22) V(2) O(23) 109.70(10) no
O(82) V(8) O(83) 109.60(10) no
O(21) V(2) O(207) 109.20(10) no
O(81) V(8) O(108) 109.60(10) no
O(22) V(2) O(207) 109.80(10) no
O(82) V(8) O(108) 109.10(10) no
O(23) V(2) O(207) 109.30(10) no
O(83) V(8) O(108) 109.30(10) no
O(31) V(3) O(32) 108.70(10) no
O(91) V(9) O(91) 109.51(9) no
O(31) V(3) O(33) 109.90(10) no
O(91) V(9) O(91) 109.51(9) no
O(32) V(3) O(33) 109.50(10) no
O(91) V(9) O(91) 109.51(9) no
O(31) V(3) O(304) 110.60(10) no
O(91) V(9) O(911) 109.44(9) no
O(32) V(3) O(304) 109.20(10) no
O(91) V(9) O(911) 109.44(9) no
O(33) V(3) O(304) 108.90(10) no
O(91) V(9) O(911) 109.44(9) no
O(41) V(4) O(42) 109.40(10) no
O(101) V(10) O(101) 109.67(8) no
O(41) V(4) O(43) 110.10(10) no
O(101) V(10) O(101) 109.67(8) no
O(42) V(4) O(43) 109.30(10) no
O(101) V(10) O(101) 109.67(8) no
O(41) V(4) O(304) 109.70(10) no
O(101) V(10) O(1010) 109.27(8) no
O(42) V(4) O(304) 109.50(10) no
O(101) V(10) O(1010) 109.27(8) no
O(43) V(4) O(304) 108.90(10) no
O(101) V(10) O(1010) 109.27(8) no
O(51) V(5) O(52) 110.10(10) no
O(111) V(11) O(111) 109.21(9) no
O(51) V(5) O(53) 109.50(10) no
O(111) V(11) O(111) 109.21(9) no
O(52) V(5) O(53) 109.70(10) no
O(111) V(11) O(111) 109.21(9) no
O(51) V(5) O(506) 109.20(10) no
O(111) V(11) O(911) 109.73(9) no
O(52) V(5) O(506) 108.60(10) no
O(111) V(11) O(911) 109.73(9) no
O(53) V(5) O(506) 109.80(10) no
O(111) V(11) O(911) 109.73(9) no
O(61) V(6) O(62) 109.70(10) no
O(61) V(6) O(63) 110.20(10) no
O(62) V(6) O(63) 110.40(10) no
O(61) V(6) O(506) 108.30(10) no
O(62) V(6) O(506) 108.50(10) no
O(63) V(6) O(506) 109.70(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zr(1) O(11) 2.084(2)
Zr(1) O(13) 2.075(2)
Zr(1) O(53) 2.083(2)
Zr(1) O(62) 2.071(2)
Zr(1) O(71) 2.059(2)
Zr(1) O(101) 2.070(2)
Zr(2) O(21) 2.081(2)
Zr(2) O(31) 2.068(2)
Zr(2) O(33) 2.055(2)
Zr(2) O(61) 2.078(2)
Zr(2) O(73) 2.066(2)
Zr(2) O(81) 2.066(2)
Zr(3) O(23) 2.060(2)
Zr(3) O(42) 2.061(2)
Zr(3) O(52) 2.067(2)
Zr(3) O(72) 2.076(2)
Zr(3) O(83) 2.079(2)
Zr(3) O(111) 2.063(2)
Zr(4) O(12) 2.071(2)
Zr(4) O(32) 2.063(2)
Zr(4) O(41) 2.067(2)
Zr(4) O(51) 2.070(2)
Zr(4) O(82) 2.062(2)
Zr(4) O(91) 2.068(2)
Zr(5) O(43) 2.076(2)
Zr(5) O(63) 2.069(2)
Zr(6) O(22) 2.068(2)
V(1) O(11) 1.681(2)
V(1) O(12) 1.679(2)
V(1) O(13) 1.679(2)
V(2) O(22) 1.672(2)
V(2) O(23) 1.680(2)
V(3) O(31) 1.665(2)
V(3) O(32) 1.669(2)
V(3) O(33) 1.674(2)
V(4) O(41) 1.676(2)
V(4) O(42) 1.668(2)
V(4) O(43) 1.678(2)
V(5) O(51) 1.674(2)
V(5) O(52) 1.679(2)
V(5) O(53) 1.670(2)
V(6) O(61) 1.679(2)
V(6) O(62) 1.681(2)
V(6) O(63) 1.682(2)
V(7) O(71) 1.681(2)
V(7) O(72) 1.669(2)
V(7) O(73) 1.678(2)
V(8) O(81) 1.674(2)
V(8) O(82) 1.672(2)
V(8) O(83) 1.680(2)
V(9) O(91) 1.672(2)
V(10) O(101) 1.677(2)
V(11) O(111) 1.676(2)
V(1) O(108) 1.761(2)
V(8) O(108) 1.755(2)
V(2) O(207) 1.762(2)
V(7) O(207) 1.748(2)
V(3) O(304) 1.749(2)
V(4) O(304) 1.754(2)
V(5) O(506) 1.761(3)
V(6) O(506) 1.740(3)
V(9) O(911) 1.759(4)
V(11) O(911) 1.742(4)
V(10) O(1010) 1.7460(7)
