#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:31:49 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1281 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000064.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_4000064 loop_ _publ_author_name 'Zhou, Yongkai' 'Adams, Stefan' 'Rao, R. Prasada' 'Edwards, Doreen D.' 'Neiman, Arkady' 'Pestereva, N.' _publ_section_title ; Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3 ; _journal_issue 20 _journal_name_full 'Chemistry of Materials' _journal_page_first 6335 _journal_page_last 6345 _journal_paper_doi 10.1021/cm800466y _journal_volume 20 _journal_year 2008 _chemical_formula_sum 'O12 Sc6 W' _chemical_formula_weight 645.57 _space_group_IT_number 148 _space_group_name_Hall '-P 3*' _space_group_name_H-M_alt 'R -3 :R' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 :R' _cell_angle_alpha 98.9226(17) _cell_angle_beta 98.9226 _cell_angle_gamma 98.9226 _cell_formula_units_Z 1 _cell_length_a 6.13563(10) _cell_length_b 6.13563 _cell_length_c 6.13563 _cell_volume 221.594(4) _pd_block_id 2008-01-25T12:33|T1300KF2PHASE_phase2|Zhou_Yongkai|| _pd_phase_name Sc6WO12 _cod_data_source_file cm800466y_si_027.cif _cod_data_source_block T1300KF2PHASE_phase_2 _cod_original_cell_volume 221.594(10) _cod_original_sg_symbol_H-M 'R -3' _cod_database_code 4000064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity W+ W1 0.0 0.0 0.0 1.0 Uiso 0.069(10) 1 Sc Sc2 0.1445(33) 0.3187(30) 0.6142(30) 1.0 Uiso 0.017(7) 6 O- O3 -0.003(12) 0.044(14) 0.291(5) 1.0 Uiso 0.107(17) 6 O- O4 0.432(11) 0.509(11) 0.846(6) 1.0 Uiso 0.107(17) 6 loop_ _atom_type_symbol _atom_type_number_in_cell W+ 1.0 Sc 6.0 O- 12.0 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 W1 O3 92.4(14) 1_555 . 2_555 N O3 W1 O3 92.4(14) 1_555 . 3_555 N O3 W1 O3 180.0 1_555 . -1_555 N O3 W1 O3 87.6(14) 1_555 . -2_555 N O3 W1 O3 87.6(14) 1_555 . -3_555 N O3 W1 O3 92.4(14) 2_555 . 3_555 N O3 W1 O3 87.6(14) 2_555 . -1_555 N O3 W1 O3 180.0 2_555 . -2_555 N O3 W1 O3 87.6(14) 2_555 . -3_555 N O3 W1 O3 87.6(14) 3_555 . -1_555 N O3 W1 O3 87.6(14) 3_555 . -2_555 N O3 W1 O3 180.0 3_555 . -3_555 N O3 W1 O3 92.4(14) -1_555 . -2_555 N O3 W1 O3 92.4(14) -1_555 . -3_555 N O3 W1 O3 92.4(14) -2_555 . -3_555 N O3 Sc2 O3 68.4(18) 1_555 . -1_556 N O3 Sc2 O4 148.6(27) 1_555 . 1_555 N O3 Sc2 O4 81.0(26) 1_555 . 2_455 N O3 Sc2 O4 99.8(26) 1_555 . -2_666 N O3 Sc2 O4 80.5(27) 1_555 . -3_666 N O3 Sc2 O4 113.9(22) -1_556 . 1_555 N O3 Sc2 O4 102(4) -1_556 . 2_455 N O3 Sc2 O4 160.7(32) -1_556 . -2_666 N O3 Sc2 O4 84.5(21) -1_556 . -3_666 N O4 Sc2 O4 126.2(21) 1_555 . 2_455 N O4 Sc2 O4 84.3(16) 1_555 . -2_666 N O4 Sc2 O4 68.9(26) 1_555 . -3_666 N O4 Sc2 O4 60.1(26) 2_455 . -2_666 N O4 Sc2 O4 156.4(29) 2_455 . -3_666 N O4 Sc2 O4 109.2(29) -2_666 . -3_666 N W1 O3 Sc2 139.3(26) 1_555 . 1_555 N W1 O3 Sc2 107.9(29) 1_555 . -1_556 N Sc2 O3 Sc2 111.6(18) 1_555 . -1_556 N Sc2 O4 Sc2 106.3(33) 1_555 . 3_556 N Sc2 O4 Sc2 90.8(19) 1_555 . -2_666 N Sc2 O4 Sc2 115(4) 1_555 . -3_666 N Sc2 O4 Sc2 96(4) 3_556 . -2_666 N Sc2 O4 Sc2 119.9(26) 3_556 . -3_666 N Sc2 O4 Sc2 123.7(29) -2_666 . -3_666 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag W1 Sc2 3.430(19) . 1_554 N W1 Sc2 3.430(19) . 2_455 N W1 Sc2 3.430(19) . 3_545 N W1 Sc2 3.430(19) . -1_556 N W1 Sc2 3.430(19) . -2_655 N W1 Sc2 3.430(19) . -3_565 N W1 O3 1.764(29) . 1_555 N W1 O3 1.764(29) . 2_555 N W1 O3 1.764(29) . 3_555 N W1 O3 1.764(29) . -1_555 N W1 O3 1.764(29) . -2_555 N W1 O3 1.764(29) . -3_555 N Sc2 W1 3.430(19) . 1_556 N Sc2 Sc2 3.392(16) . 2_455 N Sc2 Sc2 3.392(16) . 3_556 N Sc2 Sc2 3.39(4) . -1_566 N Sc2 Sc2 3.452(19) . -2_656 N Sc2 Sc2 3.330(31) . -2_666 N Sc2 Sc2 3.452(19) . -3_566 N Sc2 Sc2 3.330(31) . -3_666 N Sc2 O3 2.35(5) . 1_555 N Sc2 O3 2.55(10) . 3_556 N Sc2 O3 2.45(5) . -1_556 N Sc2 O4 2.14(4) . 1_555 N Sc2 O4 2.10(5) . 2_455 N Sc2 O4 1.81(8) . -2_666 N Sc2 O4 2.52(7) . -3_666 N O3 W1 1.764(29) . 1_555 N O3 Sc2 2.35(5) . 1_555 N O3 Sc2 2.55(10) . 2_455 N O3 Sc2 2.45(5) . -1_556 N O4 Sc2 2.14(4) . 1_555 N O4 Sc2 2.10(5) . 3_556 N O4 Sc2 2.52(7) . -2_666 N O4 Sc2 1.81(8) . -3_666 N O4 O4 1.98(8) . -1_667 N loop_ _pd_block_diffractogram_id 2008-01-25T12:33|T1300KF2PHASE_H_01|Zhou_Yongkai|