The structure described by CaLaCrMnO6 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. 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. Mn(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 MnO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. 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 Cr(1), and one Mn(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 Cr(1), and one Mn(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 Cr(1), and one Mn(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 Cr(1), and one Mn(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 Cr(1), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Cr(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_CaLaMnCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.455
_cell_length_b   5.489
_cell_length_c   7.717
_cell_angle_alpha   90.000
_cell_angle_beta   90.109
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.076
_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  0.491  0.459  0.750  1.0
  Ca  Ca1  1  0.991  0.041  0.250  1.0
  La  La2  1  0.006  0.969  0.750  1.0
  La  La3  1  0.506  0.531  0.250  1.0
  Mn  Mn4  1  0.500  1.000  0.001  1.0
  Mn  Mn5  1  0.000  0.500  0.501  1.0
  Cr  Cr6  1  0.500  1.000  0.499  1.0
  Cr  Cr7  1  0.000  0.500  0.999  1.0
  O  O8  1  0.070  0.481  0.255  1.0
  O  O9  1  0.570  0.019  0.755  1.0
  O  O10  1  0.223  0.213  0.963  1.0
  O  O11  1  0.723  0.287  0.463  1.0
  O  O12  1  0.211  0.222  0.538  1.0
  O  O13  1  0.711  0.278  0.038  1.0
  O  O14  1  0.295  0.718  0.958  1.0
  O  O15  1  0.795  0.782  0.458  1.0
  O  O16  1  0.283  0.707  0.541  1.0
  O  O17  1  0.783  0.793  0.041  1.0
  O  O18  1  0.420  0.986  0.244  1.0
  O  O19  1  0.920  0.514  0.744  1.0
[/CIF]
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The structure described by CaLaCrMnO6 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. 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. Mn(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 MnO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. 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 Cr(1), and one Mn(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 Cr(1), and one Mn(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 Cr(1), and one Mn(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 Cr(1), and one Mn(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 Cr(1), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Cr(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_CaLaMnCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.455
_cell_length_b   5.489
_cell_length_c   7.717
_cell_angle_alpha   90.000
_cell_angle_beta   90.109
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.076
_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  0.491  0.459  0.750  1.0
  Ca  Ca1  1  0.991  0.041  0.250  1.0
  La  La2  1  0.006  0.969  0.750  1.0
  La  La3  1  0.506  0.531  0.250  1.0
  Mn  Mn4  1  0.500  1.000  0.001  1.0
  Mn  Mn5  1  0.000  0.500  0.501  1.0
  Cr  Cr6  1  0.500  1.000  0.499  1.0
  Cr  Cr7  1  0.000  0.500  0.999  1.0
  O  O8  1  0.070  0.481  0.255  1.0
  O  O9  1  0.570  0.019  0.755  1.0
  O  O10  1  0.223  0.213  0.963  1.0
  O  O11  1  0.723  0.287  0.463  1.0
  O  O12  1  0.211  0.222  0.538  1.0
  O  O13  1  0.711  0.278  0.038  1.0
  O  O14  1  0.295  0.718  0.958  1.0
  O  O15  1  0.795  0.782  0.458  1.0
  O  O16  1  0.283  0.707  0.541  1.0
  O  O17  1  0.783  0.793  0.041  1.0
  O  O18  1  0.420  0.986  0.244  1.0
  O  O19  1  0.920  0.514  0.744  1.0
[/CIF]
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