The material described by BaCaSmNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(1) is bonded in a 4-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 two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. 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 Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(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 Ba(1), two equivalent Ca(1), one Sm(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Sm(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Sm(2), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Sm(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Sm(2), and one Nb(1) atom. is represented by the CIF file [CIF]
data_BaCaSmNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   6.013
_cell_length_c   8.478
_cell_angle_alpha   90.570
_cell_angle_beta   89.459
_cell_angle_gamma   89.939
_symmetry_Int_Tables_number   1
_cell_volume   302.686
_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
  Ba  Ba0  1  0.995  0.032  0.251  1.0
  Ba  Ba1  1  0.005  0.968  0.749  1.0
  Ca  Ca2  1  0.509  0.541  0.254  1.0
  Ca  Ca3  1  0.491  0.459  0.746  1.0
  Sm  Sm4  1  0.500  0.000  0.000  1.0
  Sm  Sm5  1  0.000  0.500  0.500  1.0
  Nb  Nb6  1  0.000  0.500  0.000  1.0
  Nb  Nb7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.194  0.229  0.961  1.0
  O  O9  1  0.319  0.718  0.556  1.0
  O  O10  1  0.806  0.771  0.039  1.0
  O  O11  1  0.681  0.282  0.444  1.0
  O  O12  1  0.274  0.689  0.939  1.0
  O  O13  1  0.226  0.193  0.529  1.0
  O  O14  1  0.726  0.311  0.061  1.0
  O  O15  1  0.774  0.807  0.471  1.0
  O  O16  1  0.434  0.941  0.268  1.0
  O  O17  1  0.107  0.500  0.231  1.0
  O  O18  1  0.566  0.059  0.732  1.0
  O  O19  1  0.893  0.500  0.769  1.0
[/CIF]
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The material described by BaCaSmNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(1) is bonded in a 4-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 two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. 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 Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(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 Ba(1), two equivalent Ca(1), one Sm(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Sm(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Sm(2), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Sm(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Sm(2), and one Nb(1) atom. is represented by the CIF file [CIF]
data_BaCaSmNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   6.013
_cell_length_c   8.478
_cell_angle_alpha   90.570
_cell_angle_beta   89.459
_cell_angle_gamma   89.939
_symmetry_Int_Tables_number   1
_cell_volume   302.686
_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
  Ba  Ba0  1  0.995  0.032  0.251  1.0
  Ba  Ba1  1  0.005  0.968  0.749  1.0
  Ca  Ca2  1  0.509  0.541  0.254  1.0
  Ca  Ca3  1  0.491  0.459  0.746  1.0
  Sm  Sm4  1  0.500  0.000  0.000  1.0
  Sm  Sm5  1  0.000  0.500  0.500  1.0
  Nb  Nb6  1  0.000  0.500  0.000  1.0
  Nb  Nb7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.194  0.229  0.961  1.0
  O  O9  1  0.319  0.718  0.556  1.0
  O  O10  1  0.806  0.771  0.039  1.0
  O  O11  1  0.681  0.282  0.444  1.0
  O  O12  1  0.274  0.689  0.939  1.0
  O  O13  1  0.226  0.193  0.529  1.0
  O  O14  1  0.726  0.311  0.061  1.0
  O  O15  1  0.774  0.807  0.471  1.0
  O  O16  1  0.434  0.941  0.268  1.0
  O  O17  1  0.107  0.500  0.231  1.0
  O  O18  1  0.566  0.059  0.732  1.0
  O  O19  1  0.893  0.500  0.769  1.0
[/CIF]
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