The material described by BiTaO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(4), one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(7), and two equivalent O(6) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ta(1), one Ta(2), and one Bi(2) atom. In the second O site, O(2) is bonded to one Ta(2), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OTaBi3 tetrahedra. In the third O site, O(3) is bonded to one Ta(2), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OTaBi3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ta(1), one Ta(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ta(1), one Bi(1), and two equivalent Bi(2) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ta(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   7.692
_cell_length_c   7.771
_cell_angle_alpha   102.439
_cell_angle_beta   90.038
_cell_angle_gamma   93.361
_symmetry_Int_Tables_number   1
_cell_volume   324.777
_cell_formula_units_Z   4
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
  Ta  Ta0  1  0.743  0.825  0.192  1.0
  Ta  Ta1  1  0.276  0.157  0.307  1.0
  Ta  Ta2  1  0.724  0.843  0.693  1.0
  Ta  Ta3  1  0.257  0.175  0.808  1.0
  Bi  Bi4  1  0.266  0.619  0.383  1.0
  Bi  Bi5  1  0.211  0.668  0.887  1.0
  Bi  Bi6  1  0.734  0.381  0.617  1.0
  Bi  Bi7  1  0.789  0.332  0.113  1.0
  O  O8  1  0.578  0.050  0.224  1.0
  O  O9  1  0.489  0.606  0.678  1.0
  O  O10  1  0.043  0.347  0.360  1.0
  O  O11  1  0.654  0.819  0.447  1.0
  O  O12  1  0.346  0.181  0.553  1.0
  O  O13  1  0.802  0.829  0.949  1.0
  O  O14  1  0.059  0.392  0.827  1.0
  O  O15  1  0.542  0.333  0.866  1.0
  O  O16  1  0.422  0.950  0.776  1.0
  O  O17  1  0.939  0.046  0.716  1.0
  O  O18  1  0.511  0.394  0.322  1.0
  O  O19  1  0.198  0.171  0.051  1.0
  O  O20  1  0.941  0.608  0.173  1.0
  O  O21  1  0.061  0.954  0.284  1.0
  O  O22  1  0.957  0.653  0.640  1.0
  O  O23  1  0.458  0.667  0.134  1.0
[/CIF]
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The material described by BiTaO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(4), one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(7), and two equivalent O(6) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ta(1), one Ta(2), and one Bi(2) atom. In the second O site, O(2) is bonded to one Ta(2), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OTaBi3 tetrahedra. In the third O site, O(3) is bonded to one Ta(2), one Bi(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OTaBi3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ta(1), one Ta(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ta(1), one Bi(1), and two equivalent Bi(2) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ta(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   7.692
_cell_length_c   7.771
_cell_angle_alpha   102.439
_cell_angle_beta   90.038
_cell_angle_gamma   93.361
_symmetry_Int_Tables_number   1
_cell_volume   324.777
_cell_formula_units_Z   4
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
  Ta  Ta0  1  0.743  0.825  0.192  1.0
  Ta  Ta1  1  0.276  0.157  0.307  1.0
  Ta  Ta2  1  0.724  0.843  0.693  1.0
  Ta  Ta3  1  0.257  0.175  0.808  1.0
  Bi  Bi4  1  0.266  0.619  0.383  1.0
  Bi  Bi5  1  0.211  0.668  0.887  1.0
  Bi  Bi6  1  0.734  0.381  0.617  1.0
  Bi  Bi7  1  0.789  0.332  0.113  1.0
  O  O8  1  0.578  0.050  0.224  1.0
  O  O9  1  0.489  0.606  0.678  1.0
  O  O10  1  0.043  0.347  0.360  1.0
  O  O11  1  0.654  0.819  0.447  1.0
  O  O12  1  0.346  0.181  0.553  1.0
  O  O13  1  0.802  0.829  0.949  1.0
  O  O14  1  0.059  0.392  0.827  1.0
  O  O15  1  0.542  0.333  0.866  1.0
  O  O16  1  0.422  0.950  0.776  1.0
  O  O17  1  0.939  0.046  0.716  1.0
  O  O18  1  0.511  0.394  0.322  1.0
  O  O19  1  0.198  0.171  0.051  1.0
  O  O20  1  0.941  0.608  0.173  1.0
  O  O21  1  0.061  0.954  0.284  1.0
  O  O22  1  0.957  0.653  0.640  1.0
  O  O23  1  0.458  0.667  0.134  1.0
[/CIF]
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