The compound described by CaMgSmNbO6 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(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. Mg(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 MgO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. Nb(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 NbO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mg(1), one Sm(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), two equivalent Sm(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mg(1), one Sm(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), two equivalent Sm(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Mg(1), one Sm(1), and one Nb(1) atom to form distorted corner-sharing OCaSmMgNb tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Mg(1), one Sm(1), and one Nb(1) atom to form distorted corner-sharing OCaSmMgNb tetrahedra. is represented by the CIF file [CIF]
data_CaSmMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.728
_cell_length_b   5.502
_cell_length_c   9.605
_cell_angle_alpha   55.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.823
_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  0.198  0.737  0.751  1.0
  Ca  Ca1  1  0.802  0.737  0.251  1.0
  Sm  Sm2  1  0.312  0.268  0.247  1.0
  Sm  Sm3  1  0.688  0.268  0.747  1.0
  Mg  Mg4  1  0.247  0.502  0.500  1.0
  Mg  Mg5  1  0.753  0.502  1.000  1.0
  Nb  Nb6  1  0.755  0.001  0.499  1.0
  Nb  Nb7  1  0.245  0.001  0.999  1.0
  O  O8  1  0.951  0.243  0.943  1.0
  O  O9  1  0.049  0.243  0.443  1.0
  O  O10  1  0.538  0.749  0.055  1.0
  O  O11  1  0.462  0.749  0.555  1.0
  O  O12  1  0.941  0.647  0.553  1.0
  O  O13  1  0.059  0.647  0.053  1.0
  O  O14  1  0.554  0.342  0.451  1.0
  O  O15  1  0.446  0.342  0.951  1.0
  O  O16  1  0.787  0.863  0.745  1.0
  O  O17  1  0.213  0.863  0.245  1.0
  O  O18  1  0.713  0.148  0.255  1.0
  O  O19  1  0.287  0.148  0.755  1.0
[/CIF]
.
The compound described by CaMgSmNbO6 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(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. Mg(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 MgO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. Nb(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 NbO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mg(1), one Sm(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), two equivalent Sm(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mg(1), one Sm(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), two equivalent Sm(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Mg(1), one Sm(1), and one Nb(1) atom to form distorted corner-sharing OCaSmMgNb tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Mg(1), one Sm(1), and one Nb(1) atom to form distorted corner-sharing OCaSmMgNb tetrahedra. is represented by the CIF file [CIF]
data_CaSmMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.728
_cell_length_b   5.502
_cell_length_c   9.605
_cell_angle_alpha   55.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.823
_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  0.198  0.737  0.751  1.0
  Ca  Ca1  1  0.802  0.737  0.251  1.0
  Sm  Sm2  1  0.312  0.268  0.247  1.0
  Sm  Sm3  1  0.688  0.268  0.747  1.0
  Mg  Mg4  1  0.247  0.502  0.500  1.0
  Mg  Mg5  1  0.753  0.502  1.000  1.0
  Nb  Nb6  1  0.755  0.001  0.499  1.0
  Nb  Nb7  1  0.245  0.001  0.999  1.0
  O  O8  1  0.951  0.243  0.943  1.0
  O  O9  1  0.049  0.243  0.443  1.0
  O  O10  1  0.538  0.749  0.055  1.0
  O  O11  1  0.462  0.749  0.555  1.0
  O  O12  1  0.941  0.647  0.553  1.0
  O  O13  1  0.059  0.647  0.053  1.0
  O  O14  1  0.554  0.342  0.451  1.0
  O  O15  1  0.446  0.342  0.951  1.0
  O  O16  1  0.787  0.863  0.745  1.0
  O  O17  1  0.213  0.863  0.245  1.0
  O  O18  1  0.713  0.148  0.255  1.0
  O  O19  1  0.287  0.148  0.755  1.0
[/CIF]
.