#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:31:49 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1281 $
#$URL: svn://crystallography.net/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|
