data_2002983 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 705 _journal_page_last 713 loop_ _publ_author_name 'Evans, J.S.O.' 'Hanson, J.C.' 'Sleight, A.W.' _chemical_formula_moiety 'Zr1 V2 O7 ' _chemical_formula_sum 'O7 V2 Zr1' _chemical_formula_weight 305.0988 _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P a -3' _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _cell_length_a 26.296 _cell_length_b 26.296 _cell_length_c 26.296 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 18183.15 _cell_formula_units_Z 108 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 298 _exptl_crystal_description cubic _exptl_crystal_colour orange _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 3.009 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu 4.11 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 1.088 _diffrn_measurement_device 'Fuji Image Plate system' _diffrn_measurement_method '4\%/3\% \f' _diffrn_reflns_number 77208 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_theta_max ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min 1 _diffrn_reflns_limit_l_max 39 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 10158 _reflns_number_observed 6972 _reflns_observed_criterion 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0366 _refine_ls_wR_factor_obs 0.0414 _refine_ls_goodness_of_fit_obs 0.905 _refine_ls_number_reflns 6972 _refine_ls_number_parameters 407 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ;Third order Chebyshev polynomial, coefficients 0.280, 0.245, 0.056 ; _refine_ls_shift/esd_max 0 _refine_diff_density_max 1.00 _refine_diff_density_min -2.39 _refine_ls_extinction_method 'Larson (1970) (equation 22)' _refine_ls_extinction_coef ? _atom_type_scat_source IntTabIV 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_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zr(1) 0.00600(10) 0.00810(10) 0.00550(10) 0.00132(7) -0.00021(7) -0.00082(7) Zr(2) 0.00570(10) 0.00590(10) 0.00790(10) 0.00077(7) -0.00131(7) -0.00219(7) Zr(3) 0.00650(10) 0.00590(10) 0.00420(10) -0.00023(7) -0.00094(7) -0.00052(7) Zr(4) 0.00730(10) 0.00640(10) 0.00650(10) -0.00202(7) 0.00134(7) -0.00119(7) Zr(5) 0.00709(8) 0.00709(8) 0.00709(8) 0.00143(7) 0.00143(7) 0.00143(7) Zr(6) 0.00710(10) 0.00710(10) 0.00710(10) -0.00240(10) -0.00240(10) 0.00240(10) V(1) 0.0108(2) 0.0107(2) 0.0085(2) 0.00100(10) 0.00110(10) 0.00060(10) V(2) 0.0113(2) 0.0086(2) 0.0093(2) 0.00160(10) 0.00210(10) 0.00110(10) V(3) 0.0102(2) 0.0096(2) 0.0093(2) -0.00150(10) -0.00190(10) 0.00210(10) V(4) 0.0096(2) 0.0101(2) 0.0100(2) -0.00250(10) -0.00170(10) 0.00130(10) V(5) 0.0083(2) 0.0083(2) 0.0094(2) 0.00080(10) -0.00110(10) -0.00100(10) V(6) 0.0105(2) 0.0079(2) 0.0113(2) 0.00080(10) -0.00150(10) -0.00080(10) V(7) 0.0118(2) 0.0085(2) 0.0096(2) 0.00150(10) 0.00130(10) 0.00180(10) V(8) 0.0105(2) 0.0100(2) 0.0080(2) 0.00180(10) 0.00190(10) 0.00140(10) V(9) 0.01040(10) 0.01040(10) 0.01040(10) 0.00120(10) 0.00120(10) 0.00120(10) V(10) 0.00910(10) 0.00910(10) 0.00910(10) -0.00200(10) 0.00200(10) -0.00200(10) V(11) 0.00950(10) 0.00950(10) 0.00950(10) 0.00150(10) 0.00150(10) 0.00150(10) O(11) 0.0260(10) 0.0149(9) 0.0230(10) 0.0082(8) 0.0001(8) 0.0038(8) O(12) 0.0170(10) 0.0340(10) 0.0350(10) 0.0071(9) 0.0118(9) -0.0010(10) O(13) 0.0380(10) 0.0170(10) 0.0134(9) 0.0023(9) 0.0067(8) 0.0028(7) O(21) 0.0270(10) 0.0156(9) 0.0270(10) 0.0095(8) 0.0041(9) 0.0031(8) O(22) 0.0450(10) 0.0300(10) 0.0170(10) 0.0030(10) 0.0080(10) 0.0136(9) O(23) 0.0143(9) 0.0300(10) 0.0280(10) 0.0085(8) 0.0077(8) 0.0022(9) O(31) 0.0390(10) 0.0420(10) 0.0200(10) 0.0010(10) -0.0110(10) 0.0150(10) O(32) 0.0410(10) 0.0190(10) 0.0410(10) -0.0110(10) 0.0050(10) 0.0080(10) O(33) 0.0160(10) 0.0400(10) 0.0340(10) -0.0073(9) -0.0081(9) -0.0110(10) O(41) 0.0190(10) 0.0370(10) 0.0310(10) -0.0094(9) -0.0117(9) -0.0020(10) O(42) 0.0360(10) 0.0170(10) 0.046(2) -0.0130(9) 0.0060(10) 0.0080(10) O(43) 0.0300(10) 0.0360(10) 0.0150(10) 0.0070(10) -0.0052(8) 0.0074(9) O(51) 0.0340(10) 0.0380(10) 0.0126(9) 0.0020(10) -0.0046(8) -0.0105(9) O(52) 0.0124(9) 0.0360(10) 0.0270(10) 0.0070(8) -0.0073(8) -0.0028(9) O(53) 0.0240(10) 0.0140(9) 0.0390(10) 0.0067(8) -0.0050(9) -0.0081(9) O(61) 0.0260(10) 0.0154(9) 0.0270(10) 0.0094(8) 0.0026(9) -0.0021(8) O(62) 0.0200(10) 0.0260(10) 0.0290(10) 0.0068(8) -0.0113(9) -0.0011(9) O(63) 0.0310(10) 0.0300(10) 0.0210(10) -0.0005(9) -0.0076(9) -0.0131(9) O(71) 0.0350(10) 0.0260(10) 0.0149(9) -0.0008(9) 0.0059(9) 0.0073(8) O(72) 0.0360(10) 0.0200(10) 0.0300(10) 0.0097(9) 0.0010(10) 0.0123(9) O(73) 0.0170(10) 0.0310(10) 0.0320(10) 0.0039(8) 0.0059(9) -0.0120(9) O(81) 0.0330(10) 0.0160(10) 0.0340(10) 0.0094(9) 0.0030(10) 0.0101(9) O(82) 0.0170(10) 0.0380(10) 0.0320(10) 0.0072(9) 0.0139(9) -0.0010(10) O(83) 0.0300(10) 0.0340(10) 0.0134(9) -0.0040(10) 0.0021(8) 0.0037(8) O(91) 0.0170(10) 0.0400(10) 0.0330(10) 0.0078(9) 0.0104(9) -0.0030(10) O(101) 0.0154(9) 0.0270(10) 0.0240(10) -0.0091(8) 0.0066(8) -0.0048(8) O(111) 0.0180(10) 0.0300(10) 0.0300(10) 0.0119(8) 0.0073(8) 0.0008(9) O(108) 0.047(2) 0.0320(10) 0.0280(10) -0.0120(10) -0.0130(10) -0.0060(10) O(207) 0.0380(10) 0.0330(10) 0.041(2) -0.0110(10) -0.0100(10) -0.0130(10) O(304) 0.043(2) 0.046(2) 0.039(2) 0.0160(10) 0.0090(10) -0.0150(10) O(506) 0.041(2) 0.0310(10) 0.048(2) -0.0130(10) 0.0140(10) 0.0120(10) O(911) 0.0440(10) 0.0440(10) 0.0440(10) -0.0160(10) -0.0160(10) -0.0160(10) O(1010) 0.041(2) 0.041(2) 0.041(2) 0.0120(10) -0.0120(10) 0.0120(10)