The material described by BaTeW2O9 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(9), two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the second W site, W(2) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. Te(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one W(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one W(1), and one Te(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one W(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Te(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one W(1) and one W(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one W(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one W(1), one W(2), and one Te(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one W(2), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTeW2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.607
_cell_length_b   5.611
_cell_length_c   9.068
_cell_angle_alpha   89.976
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.025
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.108  0.758  0.440  1.0
  Ba  Ba1  1  0.608  0.242  0.560  1.0
  Te  Te2  1  0.363  0.628  0.900  1.0
  Te  Te3  1  0.863  0.372  0.100  1.0
  W  W4  1  0.802  0.759  0.824  1.0
  W  W5  1  0.119  0.219  0.745  1.0
  W  W6  1  0.302  0.241  0.176  1.0
  W  W7  1  0.619  0.781  0.255  1.0
  O  O8  1  0.329  0.293  0.371  1.0
  O  O9  1  0.829  0.707  0.629  1.0
  O  O10  1  0.150  0.998  0.171  1.0
  O  O11  1  0.650  0.002  0.829  1.0
  O  O12  1  0.084  0.471  0.179  1.0
  O  O13  1  0.584  0.529  0.821  1.0
  O  O14  1  0.476  0.775  0.412  1.0
  O  O15  1  0.976  0.225  0.588  1.0
  O  O16  1  0.941  0.441  0.878  1.0
  O  O17  1  0.441  0.559  0.122  1.0
  O  O18  1  0.008  0.955  0.857  1.0
  O  O19  1  0.508  0.045  0.143  1.0
  O  O20  1  0.290  0.028  0.675  1.0
  O  O21  1  0.790  0.972  0.325  1.0
  O  O22  1  0.778  0.697  0.056  1.0
  O  O23  1  0.278  0.303  0.944  1.0
  O  O24  1  0.242  0.519  0.705  1.0
  O  O25  1  0.742  0.481  0.295  1.0
[/CIF]
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The material described by BaTeW2O9 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(9), two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the second W site, W(2) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. Te(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one W(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one W(1), and one Te(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one W(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Te(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one W(1) and one W(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one W(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one W(1), one W(2), and one Te(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one W(2), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTeW2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.607
_cell_length_b   5.611
_cell_length_c   9.068
_cell_angle_alpha   89.976
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.025
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.108  0.758  0.440  1.0
  Ba  Ba1  1  0.608  0.242  0.560  1.0
  Te  Te2  1  0.363  0.628  0.900  1.0
  Te  Te3  1  0.863  0.372  0.100  1.0
  W  W4  1  0.802  0.759  0.824  1.0
  W  W5  1  0.119  0.219  0.745  1.0
  W  W6  1  0.302  0.241  0.176  1.0
  W  W7  1  0.619  0.781  0.255  1.0
  O  O8  1  0.329  0.293  0.371  1.0
  O  O9  1  0.829  0.707  0.629  1.0
  O  O10  1  0.150  0.998  0.171  1.0
  O  O11  1  0.650  0.002  0.829  1.0
  O  O12  1  0.084  0.471  0.179  1.0
  O  O13  1  0.584  0.529  0.821  1.0
  O  O14  1  0.476  0.775  0.412  1.0
  O  O15  1  0.976  0.225  0.588  1.0
  O  O16  1  0.941  0.441  0.878  1.0
  O  O17  1  0.441  0.559  0.122  1.0
  O  O18  1  0.008  0.955  0.857  1.0
  O  O19  1  0.508  0.045  0.143  1.0
  O  O20  1  0.290  0.028  0.675  1.0
  O  O21  1  0.790  0.972  0.325  1.0
  O  O22  1  0.778  0.697  0.056  1.0
  O  O23  1  0.278  0.303  0.944  1.0
  O  O24  1  0.242  0.519  0.705  1.0
  O  O25  1  0.742  0.481  0.295  1.0
[/CIF]
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