The structure described by CaLaMnSnO6 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. 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. Sn(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 SnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. 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 Mn(1), and one Sn(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 Mn(1), and one Sn(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 Mn(1), and one Sn(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 Mn(1), and one Sn(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 Mn(1), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Ca(1), one La(1), one Mn(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_CaLaMnSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.610
_cell_length_b   5.856
_cell_length_c   7.840
_cell_angle_alpha   89.999
_cell_angle_beta   89.414
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   257.552
_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  0.487  0.442  0.747  1.0
  Ca  Ca1  1  0.987  0.058  0.247  1.0
  La  La2  1  0.013  0.946  0.751  1.0
  La  La3  1  0.513  0.554  0.251  1.0
  Mn  Mn4  1  0.501  0.002  0.001  1.0
  Mn  Mn5  1  0.001  0.498  0.501  1.0
  Sn  Sn6  1  0.002  0.497  0.999  1.0
  Sn  Sn7  1  0.502  0.003  0.499  1.0
  O  O8  1  0.093  0.468  0.260  1.0
  O  O9  1  0.207  0.196  0.955  1.0
  O  O10  1  0.210  0.195  0.553  1.0
  O  O11  1  0.294  0.697  0.547  1.0
  O  O12  1  0.293  0.690  0.946  1.0
  O  O13  1  0.400  0.972  0.241  1.0
  O  O14  1  0.593  0.032  0.760  1.0
  O  O15  1  0.710  0.305  0.053  1.0
  O  O16  1  0.707  0.304  0.455  1.0
  O  O17  1  0.794  0.803  0.047  1.0
  O  O18  1  0.793  0.810  0.446  1.0
  O  O19  1  0.900  0.528  0.741  1.0
[/CIF]
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The structure described by CaLaMnSnO6 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. 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. Sn(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 SnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. 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 Mn(1), and one Sn(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 Mn(1), and one Sn(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 Mn(1), and one Sn(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 Mn(1), and one Sn(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 Mn(1), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Ca(1), one La(1), one Mn(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_CaLaMnSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.610
_cell_length_b   5.856
_cell_length_c   7.840
_cell_angle_alpha   89.999
_cell_angle_beta   89.414
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   257.552
_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  0.487  0.442  0.747  1.0
  Ca  Ca1  1  0.987  0.058  0.247  1.0
  La  La2  1  0.013  0.946  0.751  1.0
  La  La3  1  0.513  0.554  0.251  1.0
  Mn  Mn4  1  0.501  0.002  0.001  1.0
  Mn  Mn5  1  0.001  0.498  0.501  1.0
  Sn  Sn6  1  0.002  0.497  0.999  1.0
  Sn  Sn7  1  0.502  0.003  0.499  1.0
  O  O8  1  0.093  0.468  0.260  1.0
  O  O9  1  0.207  0.196  0.955  1.0
  O  O10  1  0.210  0.195  0.553  1.0
  O  O11  1  0.294  0.697  0.547  1.0
  O  O12  1  0.293  0.690  0.946  1.0
  O  O13  1  0.400  0.972  0.241  1.0
  O  O14  1  0.593  0.032  0.760  1.0
  O  O15  1  0.710  0.305  0.053  1.0
  O  O16  1  0.707  0.304  0.455  1.0
  O  O17  1  0.794  0.803  0.047  1.0
  O  O18  1  0.793  0.810  0.446  1.0
  O  O19  1  0.900  0.528  0.741  1.0
[/CIF]
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