The material described by CsSm2Ti2NbO10 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a body-centered cubic geometry to four equivalent O(5) and four equivalent O(6) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 10-coordinate geometry to two equivalent O(7), four equivalent O(1), and four equivalent O(3) atoms. In the second Sm site, Sm(2) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(7) atoms to form distorted SmO12 cuboctahedra that share corners with four equivalent Sm(2)O12 cuboctahedra, faces with four equivalent Sm(2)O12 cuboctahedra, and faces with four equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), and four equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and faces with four equivalent Sm(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(5) and four equivalent O(1) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), and four equivalent O(2) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sm(1) and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OSm2Ti2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sm(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Sm(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sm(2), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to four equivalent Cs(1) and one Ti(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sm(1), two equivalent Sm(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_CsSm2Ti2NbO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.872
_cell_length_b   3.872
_cell_length_c   15.611
_cell_angle_alpha   89.403
_cell_angle_beta   89.403
_cell_angle_gamma   89.668
_symmetry_Int_Tables_number   1
_cell_volume   233.992
_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
  Cs  Cs0  1  0.500  0.500  0.511  1.0
  Sm  Sm1  1  0.482  0.482  0.844  1.0
  Sm  Sm2  1  0.471  0.471  0.128  1.0
  Ti  Ti3  1  0.014  0.014  0.998  1.0
  Ti  Ti4  1  0.999  0.999  0.717  1.0
  Nb  Nb5  1  0.999  0.999  0.279  1.0
  O  O6  1  0.501  0.997  0.754  1.0
  O  O7  1  0.997  0.501  0.754  1.0
  O  O8  1  0.506  0.012  0.245  1.0
  O  O9  1  0.012  0.506  0.245  1.0
  O  O10  1  0.022  0.022  0.878  1.0
  O  O11  1  0.032  0.032  0.128  1.0
  O  O12  1  0.002  0.002  0.608  1.0
  O  O13  1  0.996  0.996  0.394  1.0
  O  O14  1  0.531  0.060  0.009  1.0
  O  O15  1  0.060  0.531  0.009  1.0
[/CIF]
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The material described by CsSm2Ti2NbO10 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a body-centered cubic geometry to four equivalent O(5) and four equivalent O(6) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 10-coordinate geometry to two equivalent O(7), four equivalent O(1), and four equivalent O(3) atoms. In the second Sm site, Sm(2) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(7) atoms to form distorted SmO12 cuboctahedra that share corners with four equivalent Sm(2)O12 cuboctahedra, faces with four equivalent Sm(2)O12 cuboctahedra, and faces with four equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), and four equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and faces with four equivalent Sm(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(5) and four equivalent O(1) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), and four equivalent O(2) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sm(1) and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OSm2Ti2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sm(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Sm(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sm(2), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to four equivalent Cs(1) and one Ti(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sm(1), two equivalent Sm(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_CsSm2Ti2NbO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.872
_cell_length_b   3.872
_cell_length_c   15.611
_cell_angle_alpha   89.403
_cell_angle_beta   89.403
_cell_angle_gamma   89.668
_symmetry_Int_Tables_number   1
_cell_volume   233.992
_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
  Cs  Cs0  1  0.500  0.500  0.511  1.0
  Sm  Sm1  1  0.482  0.482  0.844  1.0
  Sm  Sm2  1  0.471  0.471  0.128  1.0
  Ti  Ti3  1  0.014  0.014  0.998  1.0
  Ti  Ti4  1  0.999  0.999  0.717  1.0
  Nb  Nb5  1  0.999  0.999  0.279  1.0
  O  O6  1  0.501  0.997  0.754  1.0
  O  O7  1  0.997  0.501  0.754  1.0
  O  O8  1  0.506  0.012  0.245  1.0
  O  O9  1  0.012  0.506  0.245  1.0
  O  O10  1  0.022  0.022  0.878  1.0
  O  O11  1  0.032  0.032  0.128  1.0
  O  O12  1  0.002  0.002  0.608  1.0
  O  O13  1  0.996  0.996  0.394  1.0
  O  O14  1  0.531  0.060  0.009  1.0
  O  O15  1  0.060  0.531  0.009  1.0
[/CIF]
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