The material structure described by CaLaTaCrO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. La(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) 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 30-37°. 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 30-37°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ta(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ta(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Ca(1), one La(1), one Ta(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ta(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ta(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ta(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaTaCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   5.655
_cell_length_c   8.529
_cell_angle_alpha   90.001
_cell_angle_beta   89.306
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.955
_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
  Ca  Ca0  1  0.478  0.450  0.745  1.0
  Ca  Ca1  1  0.978  0.050  0.245  1.0
  Cr  Cr2  1  0.502  0.998  0.501  1.0
  Cr  Cr3  1  0.002  0.502  0.001  1.0
  La  La4  1  0.019  0.954  0.755  1.0
  La  La5  1  0.519  0.546  0.255  1.0
  O  O6  1  0.107  0.453  0.278  1.0
  O  O7  1  0.607  0.047  0.778  1.0
  O  O8  1  0.214  0.209  0.951  1.0
  O  O9  1  0.714  0.291  0.451  1.0
  O  O10  1  0.204  0.216  0.566  1.0
  O  O11  1  0.704  0.284  0.066  1.0
  O  O12  1  0.300  0.719  0.934  1.0
  O  O13  1  0.800  0.781  0.434  1.0
  O  O14  1  0.289  0.702  0.549  1.0
  O  O15  1  0.789  0.798  0.049  1.0
  O  O16  1  0.386  0.957  0.221  1.0
  O  O17  1  0.886  0.543  0.721  1.0
  Ta  Ta18  1  0.500  0.003  0.002  1.0
  Ta  Ta19  1  0.000  0.497  0.502  1.0
[/CIF]
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The material structure described by CaLaTaCrO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. La(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) 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 30-37°. 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 30-37°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ta(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ta(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Ca(1), one La(1), one Ta(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ta(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ta(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ta(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaTaCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   5.655
_cell_length_c   8.529
_cell_angle_alpha   90.001
_cell_angle_beta   89.306
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.955
_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
  Ca  Ca0  1  0.478  0.450  0.745  1.0
  Ca  Ca1  1  0.978  0.050  0.245  1.0
  Cr  Cr2  1  0.502  0.998  0.501  1.0
  Cr  Cr3  1  0.002  0.502  0.001  1.0
  La  La4  1  0.019  0.954  0.755  1.0
  La  La5  1  0.519  0.546  0.255  1.0
  O  O6  1  0.107  0.453  0.278  1.0
  O  O7  1  0.607  0.047  0.778  1.0
  O  O8  1  0.214  0.209  0.951  1.0
  O  O9  1  0.714  0.291  0.451  1.0
  O  O10  1  0.204  0.216  0.566  1.0
  O  O11  1  0.704  0.284  0.066  1.0
  O  O12  1  0.300  0.719  0.934  1.0
  O  O13  1  0.800  0.781  0.434  1.0
  O  O14  1  0.289  0.702  0.549  1.0
  O  O15  1  0.789  0.798  0.049  1.0
  O  O16  1  0.386  0.957  0.221  1.0
  O  O17  1  0.886  0.543  0.721  1.0
  Ta  Ta18  1  0.500  0.003  0.002  1.0
  Ta  Ta19  1  0.000  0.497  0.502  1.0
[/CIF]
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