#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000376.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_4000376 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _publ_section_title ; Crystal Structure, Polymorphism and Properties of the New Vanadylphosphate Na4VO(PO4)2 ; _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _[local]_cod_cif_authors_sg_H-M 'P 21/b 21/c 21/a' _[local]_cod_cif_authors_sg_Hall '-P -2zac;-2xab' loop_ _publ_author_name 'Rodion V. Panin' 'Roman V. Shpanchenko' 'Andrey V. Mironov' 'Yuri A. Velikodny' 'Evgeny V. Antipov' 'Joke Hadermann' 'Vasily A. Tarnopolsky' 'Andrey B. Yaroslavtsev' _chemical_name_systematic ; Sodium Vanadium Oxide Phosphate ; _chemical_name_common 'Sodium Vanadyl Phosphate' _chemical_formula_structural 'Na4 (V1 O1)1 (P1 O4)2' _chemical_formula_iupac 'Na4 V1 P2 O9' _chemical_formula_sum 'Na4 O9 P2 V' _chemical_formula_weight 348.8 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,y,1/2-z 3 1/2-x,1/2+y,z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2-x,-y,1/2+z 7 1/2+x,1/2-y,-z 8 x,1/2-y,1/2+z _cell_length_a 16.0068(15) _cell_length_b 14.5129(8) _cell_length_c 7.0231(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1631.5(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 6.58 _cell_measurement_theta_max 19.65 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 2.8395(4) _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1352 _exptl_absorpt_coefficient_mu 1.852 _exptl_crystal_description arbitrary _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour 'grass green' _exptl_absorpt_correction_type 'psi-scan corrections' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.920 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator 'Graphite' _diffrn_measurement_device_type 'CAD4' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method '\q/2\q' _diffrn_reflns_number 6413 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 35.00 _diffrn_reflns_theta_full 34.06 _diffrn_measured_fraction_theta_max 0.925 _diffrn_measured_fraction_theta_full 0.925 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0292 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_reduction_process ? _diffrn_standards_number 1 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 4 2 _reflns_number_total 3321 _reflns_number_gt 2520 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_gt 0.0405 _refine_ls_R_factor_all 0.0294 _refine_ls_wR_factor_ref 0.0405 _refine_ls_goodness_of_fit_ref 1.71 _refine_ls_goodness_of_fit_gt 1.71 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2520 _refine_ls_number_parameters 146 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0017 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 0.79 _refine_diff_density_min -0.67 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.059211 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group V1 V 0.733825(19) 0.24046(2) 0.71882(4) Uani 0.00654(7) 8 1 d . . . P1 P 0.37241(3) 0.13897(3) 0.50111(7) Uani 0.00719(11) 8 1 d . . . P2 P 0.11951(3) 0.10868(3) 0.49849(7) Uani 0.00650(11) 8 1 d . . . Na1 Na 0.88239(5) 0.13791(6) 0.49664(12) Uani 0.0139(2) 8 1 d . . . Na2 Na 0.52511(6) 0.24540(6) 0.25623(11) Uani 0.0165(2) 8 1 d . . . Na3 Na 0.49538(6) 0.99419(6) 0.26968(14) Uani 0.0200(3) 8 1 d . . . Na4 Na 0.72534(6) 0.02381(7) 0.31389(15) Uani 0.0276(3) 8 1 d . . . O1 O 0.02405(8) 0.10267(10) 0.49132(19) Uani 0.0132(4) 8 1 d . . . O2 O 0.31685(9) 0.15150(10) 0.68029(18) Uani 0.0121(4) 8 1 d . . . O3 O 0.31941(9) 0.15884(10) 0.31916(19) Uani 0.0119(3) 8 1 d . . . O4 O 0.40109(10) 0.03937(11) 0.4998(2) Uani 0.0167(4) 8 1 d . . . O5 O 0.15989(9) 0.01397(10) 0.4957(2) Uani 0.0132(4) 8 1 d . . . O6 O 0.14266(9) 0.16382(10) 0.67933(19) Uani 0.0109(3) 8 1 d . . . O7 O 0.14765(8) 0.16353(10) 0.31989(18) Uani 0.0100(3) 8 1 d . . . O8 O 0.73830(8) 0.20007(10) 0.50109(17) Uani 0.0093(3) 8 1 d . . . O9 O 0.44440(10) 0.20707(12) 0.5086(2) Uani 0.0192(4) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 V1 V 0.00665(13) 0.00802(12) 0.00496(12) 0.00019(10) 0.00008(9) 0.00080(10) P1 P 0.00642(19) 0.00924(19) 0.00591(19) 0.00152(14) 0.00022(15) -0.00004(15) P2 P 0.00625(18) 0.00676(18) 0.00650(19) -0.00087(14) -0.00021(15) -0.00007(15) Na1 Na 0.0109(3) 0.0134(4) 0.0174(4) 0.0003(3) 0.0001(3) 0.0002(3) Na2 Na 0.0111(4) 0.0232(4) 0.0152(4) -0.0001(3) 0.0003(3) -0.0007(3) Na3 Na 0.0220(5) 0.0240(4) 0.0139(4) 0.0062(4) -0.0006(3) -0.0026(4) Na4 Na 0.0264(5) 0.0280(5) 0.0283(6) -0.0075(4) -0.0143(4) 0.0117(4) O1 O 0.0071(5) 0.0168(7) 0.0157(7) -0.0022(5) -0.0002(5) 0.0000(5) O2 O 0.0131(6) 0.0152(6) 0.0080(6) 0.0048(5) 0.0027(5) 0.0007(5) O3 O 0.0124(6) 0.0156(6) 0.0077(6) 0.0057(5) -0.0018(4) -0.0002(5) O4 O 0.0215(7) 0.0151(7) 0.0133(6) 0.0089(6) 0.0020(6) 0.0012(5) O5 O 0.0157(6) 0.0096(6) 0.0144(6) 0.0019(5) -0.0010(5) -0.0003(5) O6 O 0.0118(6) 0.0124(6) 0.0085(6) -0.0036(5) -0.0003(5) -0.0028(4) O7 O 0.0111(6) 0.0112(6) 0.0076(6) -0.0036(5) -0.0003(4) 0.0019(4) O8 O 0.0116(6) 0.0111(6) 0.0052(5) 0.0003(5) 0.0000(5) 0.0000(4) O9 O 0.0137(6) 0.0256(8) 0.0183(8) -0.0083(6) 0.0002(6) -0.0011(6) _cod_database_code 4000376