#------------------------------------------------------------------------------ #$Date: 2013-12-29 11:49:26 +0000 (Sun, 29 Dec 2013) $ #$Revision: 91935 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/16/4001678.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_4001678 loop_ _publ_author_name 'Cloet, V.' 'Raw, A.' 'Poeppelmeier, K. R.' 'Trimarchi, G.' 'Peng, H.' 'Im, J.' 'Freeman, A.J.' 'Perry, N. H.' 'Mason, T. O.' 'Zakutayev, A.' 'Ndione, P. F.' 'Ginley, D. S.' 'Perkins, J. D.' _publ_section_title ; Structural, Optical, and Transport Properties of \a- and \b-Ag3VO4 ; _journal_issue 17 _journal_name_full 'Chemistry of Materials' _journal_page_first 3346 _journal_volume 24 _journal_year 2012 _chemical_formula_moiety 'Ag3 V O4' _chemical_formula_sum 'Ag3 O4 V' _chemical_formula_weight 438.55 _chemical_name_common 'Trisilver Vanadate, Beta' _chemical_name_systematic ; ? ; _space_group_IT_number 121 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'I -4 2' _symmetry_space_group_name_H-M 'I -4 2 m' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.9795(7) _cell_length_b 4.9795(7) _cell_length_c 9.7271(19) _cell_measurement_reflns_used 150 _cell_measurement_temperature 400(2) _cell_measurement_theta_max 26.90 _cell_measurement_theta_min 4.19 _cell_volume 241.19(7) _computing_cell_refinement 'IPDS (Stoe & Cie, 1998)' _computing_data_collection 'IPDS (Stoe & Cie, 1998)' _computing_data_reduction 'IPDS (Stoe & Cie, 1998)' _computing_molecular_graphics 'CrystalMaker (Palmer, 2009)' _computing_publication_material 'SHELXTL-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 400(2) _diffrn_measured_fraction_theta_full 0.950 _diffrn_measured_fraction_theta_max 0.950 _diffrn_measurement_device_type IPDS2 _diffrn_measurement_method 'profile data from \W scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_sigmaI/netI 0.0103 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 899 _diffrn_reflns_theta_full 26.90 _diffrn_reflns_theta_max 26.90 _diffrn_reflns_theta_min 4.19 _exptl_absorpt_coefficient_mu 13.774 _exptl_absorpt_correction_T_max 0.4780 _exptl_absorpt_correction_T_min 0.3241 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED 32' _exptl_crystal_colour red _exptl_crystal_density_diffrn 6.039 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'square block' _exptl_crystal_F_000 392 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.351 _refine_diff_density_min -1.219 _refine_diff_density_rms 0.145 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.4(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.197 _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_number_reflns 150 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.197 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0419 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.0726P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0708 _refine_ls_wR_factor_ref 0.0715 _reflns_number_gt 141 _reflns_number_total 150 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cm301119c_si_002.cif _[local]_cod_data_source_block ht2 _[local]_cod_cif_authors_sg_H-M I-42m _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_database_code 4001678 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x, y, -z' 'x, -y, -z' '-y, -x, z' 'y, x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Ag1 Ag 0.0000 0.0000 0.5000 0.0854(10) Uani 1 8 d S V2 V 0.0000 0.0000 0.0000 0.0265(7) Uani 1 8 d S Ag2 Ag 0.0000 0.5000 0.7500 0.0724(7) Uani 1 4 d S O1 O 0.8008(11) 0.1992(11) 0.8997(9) 0.0407(19) Uani 1 2 d S loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0455(9) 0.0455(9) 0.165(3) 0.000 0.000 0.000 V2 0.0235(9) 0.0235(9) 0.0325(14) 0.000 0.000 0.000 Ag2 0.0847(9) 0.0847(9) 0.0478(7) 0.000 0.000 0.000 O1 0.034(3) 0.034(3) 0.054(5) 0.010(3) -0.010(3) 0.010(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 O1 Ag1 O1 130.6(4) 12_546 11_456 O1 Ag1 O1 100.07(15) 12_546 9_444 O1 Ag1 O1 100.07(15) 11_456 9_444 O1 Ag1 O1 100.07(15) 12_546 10_554 O1 Ag1 O1 100.07(15) 11_456 10_554 O1 Ag1 O1 130.6(4) 9_444 10_554 O1 V2 O1 110.4(6) 3_566 4_546 O1 V2 O1 109.0(3) 3_566 2_654 O1 V2 O1 109.0(3) 4_546 2_654 O1 V2 O1 109.0(3) 3_566 1_454 O1 V2 O1 109.0(3) 4_546 1_454 O1 V2 O1 110.4(6) 2_654 1_454 O1 Ag2 O1 113.37(18) 2_665 11_466 O1 Ag2 O1 113.37(18) 2_665 12_546 O1 Ag2 O1 101.9(3) 11_466 12_546 O1 Ag2 O1 101.9(3) 2_665 1_455 O1 Ag2 O1 113.37(18) 11_466 1_455 O1 Ag2 O1 113.37(18) 12_546 1_455 V2 O1 Ag2 119.1(2) 1_656 13_546 V2 O1 Ag2 119.1(2) 1_656 1_655 Ag2 O1 Ag2 99.1(3) 13_546 1_655 V2 O1 Ag1 120.5(4) 1_656 9 Ag2 O1 Ag1 97.1(2) 13_546 9 Ag2 O1 Ag1 97.1(2) 1_655 9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 O1 2.332(8) 12_546 Ag1 O1 2.332(8) 11_456 Ag1 O1 2.332(8) 9_444 Ag1 O1 2.332(8) 10_554 V2 O1 1.708(7) 3_566 V2 O1 1.708(7) 4_546 V2 O1 1.708(7) 2_654 V2 O1 1.708(7) 1_454 Ag2 O1 2.313(5) 2_665 Ag2 O1 2.313(5) 11_466 Ag2 O1 2.313(5) 12_546 Ag2 O1 2.313(5) 1_455 O1 V2 1.708(7) 1_656 O1 Ag2 2.313(5) 13_546 O1 Ag2 2.313(5) 1_655 O1 Ag1 2.332(8) 9 _journal_paper_doi 10.1021/cm301119c