The structure described by CaSmMnSnO6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SmO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Sn(1)O5 trigonal bipyramids, and edges with two equivalent Sn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-52°. In the second Sm site, Sm(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SmO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Sn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra, corners with four equivalent Sm(1)O6 octahedra, corners with two equivalent Sn(1)O5 trigonal bipyramids, and edges with two equivalent Sn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-53°. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Sn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted SnO5 trigonal bipyramids that share  a cornercorner with one Sm(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sm(2)O6 octahedra,  an edgeedge with one Sm(1)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-75°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Sm(1), one Mn(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing OCaSmMnSn trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Sm(2), and one Mn(2) atom. In the third O site, O(3) is bonded to one Ca(1), one Sm(1), one Mn(1), and one Sn(1) atom to form a mixture of corner and edge-sharing OCaSmMnSn tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Sm(2), one Mn(2), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing OCaSmMnSn trigonal pyramids. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Sm(1), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Sm(2), one Mn(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_CaSmMnSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.554
_cell_length_c   8.893
_cell_angle_alpha   88.569
_cell_angle_beta   84.782
_cell_angle_gamma   91.310
_symmetry_Int_Tables_number   1
_cell_volume   275.039
_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  0.527  0.549  0.276  1.0
  Ca  Ca1  1  0.473  0.451  0.724  1.0
  Sm  Sm2  1  0.500  0.000  0.000  1.0
  Sm  Sm3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Sn  Sn6  1  0.975  0.043  0.227  1.0
  Sn  Sn7  1  0.025  0.957  0.773  1.0
  O  O8  1  0.176  0.221  0.920  1.0
  O  O9  1  0.348  0.698  0.540  1.0
  O  O10  1  0.824  0.779  0.080  1.0
  O  O11  1  0.652  0.302  0.460  1.0
  O  O12  1  0.248  0.719  0.893  1.0
  O  O13  1  0.216  0.157  0.603  1.0
  O  O14  1  0.752  0.281  0.107  1.0
  O  O15  1  0.784  0.843  0.397  1.0
  O  O16  1  0.295  0.883  0.226  1.0
  O  O17  1  0.141  0.367  0.260  1.0
  O  O18  1  0.705  0.117  0.774  1.0
  O  O19  1  0.859  0.633  0.740  1.0
[/CIF]
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The structure described by CaSmMnSnO6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SmO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Sn(1)O5 trigonal bipyramids, and edges with two equivalent Sn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-52°. In the second Sm site, Sm(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SmO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Sn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra, corners with four equivalent Sm(1)O6 octahedra, corners with two equivalent Sn(1)O5 trigonal bipyramids, and edges with two equivalent Sn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-53°. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Sn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted SnO5 trigonal bipyramids that share  a cornercorner with one Sm(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sm(2)O6 octahedra,  an edgeedge with one Sm(1)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-75°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Sm(1), one Mn(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing OCaSmMnSn trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Sm(2), and one Mn(2) atom. In the third O site, O(3) is bonded to one Ca(1), one Sm(1), one Mn(1), and one Sn(1) atom to form a mixture of corner and edge-sharing OCaSmMnSn tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Sm(2), one Mn(2), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing OCaSmMnSn trigonal pyramids. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Sm(1), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Sm(2), one Mn(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_CaSmMnSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.554
_cell_length_c   8.893
_cell_angle_alpha   88.569
_cell_angle_beta   84.782
_cell_angle_gamma   91.310
_symmetry_Int_Tables_number   1
_cell_volume   275.039
_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  0.527  0.549  0.276  1.0
  Ca  Ca1  1  0.473  0.451  0.724  1.0
  Sm  Sm2  1  0.500  0.000  0.000  1.0
  Sm  Sm3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Sn  Sn6  1  0.975  0.043  0.227  1.0
  Sn  Sn7  1  0.025  0.957  0.773  1.0
  O  O8  1  0.176  0.221  0.920  1.0
  O  O9  1  0.348  0.698  0.540  1.0
  O  O10  1  0.824  0.779  0.080  1.0
  O  O11  1  0.652  0.302  0.460  1.0
  O  O12  1  0.248  0.719  0.893  1.0
  O  O13  1  0.216  0.157  0.603  1.0
  O  O14  1  0.752  0.281  0.107  1.0
  O  O15  1  0.784  0.843  0.397  1.0
  O  O16  1  0.295  0.883  0.226  1.0
  O  O17  1  0.141  0.367  0.260  1.0
  O  O18  1  0.705  0.117  0.774  1.0
  O  O19  1  0.859  0.633  0.740  1.0
[/CIF]
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