#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/16/4001677.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_4001677 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_paper_doi 10.1021/cm301119c _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, Alpha' _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 115.688(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.1767(7) _cell_length_b 4.9787(4) _cell_length_c 10.2149(7) _cell_measurement_reflns_used 2065 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.10 _cell_measurement_theta_min 4.44 _cell_volume 466.40(6) _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_collection 'SMART APEX CCD (Bruker 2003, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _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 100(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _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 0.0147 _diffrn_reflns_av_sigmaI/netI 0.0116 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 2460 _diffrn_reflns_theta_full 27.10 _diffrn_reflns_theta_max 27.10 _diffrn_reflns_theta_min 4.44 _exptl_absorpt_coefficient_mu 14.245 _exptl_absorpt_correction_T_max 0.4819 _exptl_absorpt_correction_T_min 0.4270 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'face indexed, SADABS (Sheldrick, 2008b)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 6.245 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'square block' _exptl_crystal_F_000 784 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.288 _refine_diff_density_min -0.836 _refine_diff_density_rms 0.271 _refine_ls_extinction_coef 0.0038(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.260 _refine_ls_matrix_type full _refine_ls_number_parameters 40 _refine_ls_number_reflns 515 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.260 _refine_ls_R_factor_all 0.0154 _refine_ls_R_factor_gt 0.0151 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0312P)^2^+0.0000sin\q/\l] where P = 1.00000Fo^2^ + 0.00000Fc^2^ ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.0454 _reflns_number_gt 509 _reflns_number_total 515 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cm301119c_si_001.cif _cod_data_source_block sad _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_original_sg_symbol_H-M C2/c _cod_database_code 4001677 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+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 0.26015(2) 0.04083(6) 0.40231(3) 0.00821(14) Uani 1 1 d . Ag2 Ag 0.0000 0.0000 0.0000 0.01087(14) Uani 1 2 d S V1 V 0.0000 0.46384(15) 0.2500 0.00617(19) Uani 1 2 d S O1 O 0.11852(17) 0.2639(4) 0.21073(19) 0.0103(4) Uani 1 1 d . O2 O 0.40643(19) 0.1657(4) 0.1027(2) 0.0101(4) Uani 1 1 d . 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 0.00834(19) 0.0076(2) 0.00767(19) 0.00083(8) 0.00249(13) 0.00151(6) Ag2 0.0143(2) 0.00877(19) 0.0098(2) -0.00188(12) 0.00541(17) -0.00398(11) V1 0.0061(4) 0.0054(4) 0.0058(4) 0.000 0.0014(3) 0.000 O1 0.0098(8) 0.0104(10) 0.0099(10) 0.0027(8) 0.0034(8) 0.0019(7) O2 0.0095(8) 0.0089(10) 0.0090(9) -0.0018(9) 0.0013(7) 0.0007(8) 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 O2 177.06(8) . 6_556 O1 Ag1 O1 97.86(4) . 4_545 O2 Ag1 O1 84.21(6) 6_556 4_545 O1 Ag1 O2 100.62(6) . 4_545 O2 Ag1 O2 81.33(7) 6_556 4_545 O1 Ag1 O2 92.63(6) 4_545 4_545 O1 Ag1 Ag1 92.00(5) . 7_556 O2 Ag1 Ag1 85.31(5) 6_556 7_556 O1 Ag1 Ag1 155.94(4) 4_545 7_556 O2 Ag1 Ag1 107.11(4) 4_545 7_556 O1 Ag1 Ag2 91.98(5) . 4 O2 Ag1 Ag2 85.76(5) 6_556 4 O1 Ag1 Ag2 94.45(4) 4_545 4 O2 Ag1 Ag2 164.57(4) 4_545 4 Ag1 Ag1 Ag2 63.190(10) 7_556 4 O1 Ag1 V1 30.64(5) . . O2 Ag1 V1 147.46(5) 6_556 . O1 Ag1 V1 128.30(4) 4_545 . O2 Ag1 V1 94.04(4) 4_545 . Ag1 Ag1 V1 65.168(12) 7_556 . Ag2 Ag1 V1 92.301(16) 4 . O1 Ag1 Ag2 89.88(5) . 2 O2 Ag1 Ag2 89.88(5) 6_556 2 O1 Ag1 Ag2 139.66(5) 4_545 2 O2 Ag1 Ag2 47.07(4) 4_545 2 Ag1 Ag1 Ag2 61.744(7) 7_556 2 Ag2 Ag1 Ag2 124.934(9) 4 2 V1 Ag1 Ag2 64.824(7) . 2 O1 Ag2 O1 180.0 5 . O1 Ag2 O2 97.57(6) 5 7 O1 Ag2 O2 82.43(6) . 7 O1 Ag2 O2 82.43(6) 5 3_445 O1 Ag2 O2 97.57(6) . 3_445 O2 Ag2 O2 180.00(10) 7 3_445 O1 Ag2 Ag1 84.55(4) 5 4_545 O1 Ag2 Ag1 95.45(4) . 4_545 O2 Ag2 Ag1 104.04(4) 7 4_545 O2 Ag2 Ag1 75.96(4) 3_445 4_545 O1 Ag2 Ag1 95.45(4) 5 8_455 O1 Ag2 Ag1 84.55(4) . 8_455 O2 Ag2 Ag1 75.96(4) 7 8_455 O2 Ag2 Ag1 104.04(4) 3_445 8_455 Ag1 Ag2 Ag1 180.000(11) 4_545 8_455 O1 Ag2 Ag1 98.88(4) 5 2 O1 Ag2 Ag1 81.12(4) . 2 O2 Ag2 Ag1 129.38(4) 7 2 O2 Ag2 Ag1 50.62(4) 3_445 2 Ag1 Ag2 Ag1 124.934(9) 4_545 2 Ag1 Ag2 Ag1 55.066(9) 8_455 2 O1 Ag2 Ag1 81.12(4) 5 6 O1 Ag2 Ag1 98.88(4) . 6 O2 Ag2 Ag1 50.62(4) 7 6 O2 Ag2 Ag1 129.38(4) 3_445 6 Ag1 Ag2 Ag1 55.066(9) 4_545 6 Ag1 Ag2 Ag1 124.934(9) 8_455 6 Ag1 Ag2 Ag1 180.000(6) 2 6 O2 V1 O2 108.21(14) 4 3_455 O2 V1 O1 111.17(8) 4 . O2 V1 O1 108.05(8) 3_455 . O2 V1 O1 108.05(8) 4 2 O2 V1 O1 111.17(8) 3_455 2 O1 V1 O1 110.20(14) . 2 O2 V1 Ag1 146.93(6) 4 2 O2 V1 Ag1 86.08(6) 3_455 2 O1 V1 Ag1 91.23(7) . 2 O1 V1 Ag1 39.41(6) 2 2 O2 V1 Ag1 86.08(6) 4 . O2 V1 Ag1 146.93(6) 3_455 . O1 V1 Ag1 39.41(6) . . O1 V1 Ag1 91.23(7) 2 . Ag1 V1 Ag1 97.95(3) 2 . V1 O1 Ag1 109.95(9) . . V1 O1 Ag2 113.44(8) . . Ag1 O1 Ag2 114.54(9) . . V1 O1 Ag1 109.18(10) . 4 Ag1 O1 Ag1 116.14(7) . 4 Ag2 O1 Ag1 92.65(6) . 4 V1 O2 Ag1 115.96(10) 3_545 6 V1 O2 Ag2 128.46(9) 3_545 3 Ag1 O2 Ag2 98.99(7) 6 3 V1 O2 Ag1 124.59(9) 3_545 4 Ag1 O2 Ag1 98.67(7) 6 4 Ag2 O2 Ag1 82.31(6) 3 4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 O1 2.1670(18) . Ag1 O2 2.1957(19) 6_556 Ag1 O1 2.4482(19) 4_545 Ag1 O2 2.5078(18) 4_545 Ag1 Ag1 2.9532(6) 7_556 Ag1 Ag2 3.1730(3) 4 Ag1 V1 3.2085(6) . Ag1 Ag2 3.2151(3) 2 Ag2 O1 2.3589(19) 5 Ag2 O1 2.3589(19) . Ag2 O2 2.3752(19) 7 Ag2 O2 2.3752(19) 3_445 Ag2 Ag1 3.1730(3) 4_545 Ag2 Ag1 3.1730(3) 8_455 Ag2 Ag1 3.2151(3) 2 Ag2 Ag1 3.2151(3) 6 V1 O2 1.715(2) 4 V1 O2 1.715(2) 3_455 V1 O1 1.7395(19) . V1 O1 1.7395(19) 2 V1 Ag1 3.2084(6) 2 O1 Ag1 2.4483(19) 4 O2 V1 1.715(2) 3_545 O2 Ag1 2.1958(19) 6 O2 Ag2 2.3752(19) 3 O2 Ag1 2.5078(18) 4