The material described by LaTaCrO6 crystallizes in the triclinic P1 space group. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_LaTaCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.495
_cell_length_b   5.496
_cell_length_c   5.499
_cell_angle_alpha   90.274
_cell_angle_beta   119.852
_cell_angle_gamma   119.766
_symmetry_Int_Tables_number   1
_cell_volume   117.832
_cell_formula_units_Z   1
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
  La  La0  1  0.496  0.738  0.756  1.0
  Ta  Ta1  1  0.000  0.989  0.506  1.0
  Cr  Cr2  1  0.994  0.487  0.003  1.0
  O  O3  1  0.500  0.744  0.313  1.0
  O  O4  1  0.943  0.710  0.213  1.0
  O  O5  1  0.065  0.290  0.773  1.0
  O  O6  1  0.949  0.207  0.209  1.0
  O  O7  1  0.050  0.760  0.777  1.0
  O  O8  1  0.503  0.234  0.710  1.0
[/CIF]
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The material described by LaTaCrO6 crystallizes in the triclinic P1 space group. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ta(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_LaTaCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.495
_cell_length_b   5.496
_cell_length_c   5.499
_cell_angle_alpha   90.274
_cell_angle_beta   119.852
_cell_angle_gamma   119.766
_symmetry_Int_Tables_number   1
_cell_volume   117.832
_cell_formula_units_Z   1
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
  La  La0  1  0.496  0.738  0.756  1.0
  Ta  Ta1  1  0.000  0.989  0.506  1.0
  Cr  Cr2  1  0.994  0.487  0.003  1.0
  O  O3  1  0.500  0.744  0.313  1.0
  O  O4  1  0.943  0.710  0.213  1.0
  O  O5  1  0.065  0.290  0.773  1.0
  O  O6  1  0.949  0.207  0.209  1.0
  O  O7  1  0.050  0.760  0.777  1.0
  O  O8  1  0.503  0.234  0.710  1.0
[/CIF]
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