The material described by MgLaMoCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. La(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms. Mo(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 MoO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. 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 Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Mo(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent La(1), one Mo(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Mo(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Mo(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Mo(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_LaMgCrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.428
_cell_length_b   5.616
_cell_length_c   5.560
_cell_angle_alpha   59.141
_cell_angle_beta   119.011
_cell_angle_gamma   90.264
_symmetry_Int_Tables_number   1
_cell_volume   120.347
_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  0.761  0.261  0.498  1.0
  Mg  Mg1  1  0.216  0.770  0.505  1.0
  Cr  Cr2  1  0.998  0.509  0.997  1.0
  Mo  Mo3  1  0.499  0.009  0.002  1.0
  O  O4  1  0.345  0.254  0.490  1.0
  O  O5  1  0.222  0.359  0.870  1.0
  O  O6  1  0.823  0.692  0.134  1.0
  O  O7  1  0.186  0.823  0.865  1.0
  O  O8  1  0.850  0.165  0.133  1.0
  O  O9  1  0.609  0.761  0.507  1.0
[/CIF]
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The material described by MgLaMoCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. La(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms. Mo(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 MoO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. 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 Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Mo(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent La(1), one Mo(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Mo(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Mo(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Mo(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_LaMgCrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.428
_cell_length_b   5.616
_cell_length_c   5.560
_cell_angle_alpha   59.141
_cell_angle_beta   119.011
_cell_angle_gamma   90.264
_symmetry_Int_Tables_number   1
_cell_volume   120.347
_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  0.761  0.261  0.498  1.0
  Mg  Mg1  1  0.216  0.770  0.505  1.0
  Cr  Cr2  1  0.998  0.509  0.997  1.0
  Mo  Mo3  1  0.499  0.009  0.002  1.0
  O  O4  1  0.345  0.254  0.490  1.0
  O  O5  1  0.222  0.359  0.870  1.0
  O  O6  1  0.823  0.692  0.134  1.0
  O  O7  1  0.186  0.823  0.865  1.0
  O  O8  1  0.850  0.165  0.133  1.0
  O  O9  1  0.609  0.761  0.507  1.0
[/CIF]
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