The material described by CaLaWCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. W(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 WO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. 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 W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Ca(1), one La(1), one W(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 W(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one W(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one W(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 W(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 W(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_CaLaCrWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.578
_cell_length_b   5.707
_cell_length_c   7.887
_cell_angle_alpha   90.002
_cell_angle_beta   89.214
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   251.076
_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  0.485  0.451  0.748  1.0
  Ca  Ca1  1  0.985  0.049  0.248  1.0
  La  La2  1  0.013  0.957  0.753  1.0
  La  La3  1  0.514  0.543  0.253  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.500  0.999  1.0
  W  W6  1  0.500  0.001  0.001  1.0
  W  W7  1  1.000  0.499  0.501  1.0
  O  O8  1  0.087  0.472  0.248  1.0
  O  O9  1  0.587  0.028  0.748  1.0
  O  O10  1  0.200  0.216  0.949  1.0
  O  O11  1  0.700  0.284  0.449  1.0
  O  O12  1  0.209  0.209  0.545  1.0
  O  O13  1  0.709  0.291  0.045  1.0
  O  O14  1  0.296  0.706  0.953  1.0
  O  O15  1  0.796  0.794  0.453  1.0
  O  O16  1  0.304  0.712  0.552  1.0
  O  O17  1  0.804  0.788  0.052  1.0
  O  O18  1  0.405  0.976  0.252  1.0
  O  O19  1  0.905  0.524  0.752  1.0
[/CIF]
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The material described by CaLaWCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. W(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 WO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. 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 W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Ca(1), one La(1), one W(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 W(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one W(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one W(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 W(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 W(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_CaLaCrWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.578
_cell_length_b   5.707
_cell_length_c   7.887
_cell_angle_alpha   90.002
_cell_angle_beta   89.214
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   251.076
_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  0.485  0.451  0.748  1.0
  Ca  Ca1  1  0.985  0.049  0.248  1.0
  La  La2  1  0.013  0.957  0.753  1.0
  La  La3  1  0.514  0.543  0.253  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.500  0.999  1.0
  W  W6  1  0.500  0.001  0.001  1.0
  W  W7  1  1.000  0.499  0.501  1.0
  O  O8  1  0.087  0.472  0.248  1.0
  O  O9  1  0.587  0.028  0.748  1.0
  O  O10  1  0.200  0.216  0.949  1.0
  O  O11  1  0.700  0.284  0.449  1.0
  O  O12  1  0.209  0.209  0.545  1.0
  O  O13  1  0.709  0.291  0.045  1.0
  O  O14  1  0.296  0.706  0.953  1.0
  O  O15  1  0.796  0.794  0.453  1.0
  O  O16  1  0.304  0.712  0.552  1.0
  O  O17  1  0.804  0.788  0.052  1.0
  O  O18  1  0.405  0.976  0.252  1.0
  O  O19  1  0.905  0.524  0.752  1.0
[/CIF]
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