The material structure described by SrCaSmBiO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share faces with four equivalent Sm(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Sm(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SmO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 29-37°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 29-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one Ca(1), one Sm(1), and one Bi(1) atom. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Sm(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OSr2SmBi tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Ca(2), one Sm(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_SrCaSmBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.504
_cell_length_b   8.525
_cell_length_c   8.549
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   619.817
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.000  0.500  0.500  1.0
  Sr  Sr1  1  0.500  0.000  0.500  1.0
  Sr  Sr2  1  0.500  0.000  0.000  1.0
  Sr  Sr3  1  0.000  0.500  0.000  1.0
  Ca  Ca4  1  0.500  0.500  0.000  1.0
  Ca  Ca5  1  0.000  0.000  0.500  1.0
  Ca  Ca6  1  0.000  0.000  0.000  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  Sm  Sm8  1  0.250  0.250  0.250  1.0
  Sm  Sm9  1  0.750  0.750  0.250  1.0
  Sm  Sm10  1  0.750  0.250  0.750  1.0
  Sm  Sm11  1  0.250  0.750  0.750  1.0
  Bi  Bi12  1  0.750  0.750  0.750  1.0
  Bi  Bi13  1  0.250  0.250  0.750  1.0
  Bi  Bi14  1  0.250  0.750  0.250  1.0
  Bi  Bi15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.989  0.198  0.314  1.0
  O  O17  1  0.011  0.802  0.314  1.0
  O  O18  1  0.011  0.198  0.686  1.0
  O  O19  1  0.989  0.802  0.686  1.0
  O  O20  1  0.311  0.991  0.268  1.0
  O  O21  1  0.311  0.009  0.732  1.0
  O  O22  1  0.689  0.009  0.268  1.0
  O  O23  1  0.689  0.991  0.732  1.0
  O  O24  1  0.187  0.212  0.990  1.0
  O  O25  1  0.813  0.212  0.010  1.0
  O  O26  1  0.187  0.788  0.010  1.0
  O  O27  1  0.813  0.788  0.990  1.0
  O  O28  1  0.511  0.302  0.186  1.0
  O  O29  1  0.489  0.698  0.186  1.0
  O  O30  1  0.489  0.302  0.814  1.0
  O  O31  1  0.511  0.698  0.814  1.0
  O  O32  1  0.189  0.509  0.232  1.0
  O  O33  1  0.189  0.491  0.768  1.0
  O  O34  1  0.811  0.491  0.232  1.0
  O  O35  1  0.811  0.509  0.768  1.0
  O  O36  1  0.313  0.288  0.510  1.0
  O  O37  1  0.687  0.288  0.490  1.0
  O  O38  1  0.313  0.712  0.490  1.0
  O  O39  1  0.687  0.712  0.510  1.0
[/CIF]
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The material structure described by SrCaSmBiO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share faces with four equivalent Sm(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Sm(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SmO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 29-37°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 29-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one Ca(1), one Sm(1), and one Bi(1) atom. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Sm(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OSr2SmBi tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Ca(2), one Sm(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_SrCaSmBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.504
_cell_length_b   8.525
_cell_length_c   8.549
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   619.817
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.000  0.500  0.500  1.0
  Sr  Sr1  1  0.500  0.000  0.500  1.0
  Sr  Sr2  1  0.500  0.000  0.000  1.0
  Sr  Sr3  1  0.000  0.500  0.000  1.0
  Ca  Ca4  1  0.500  0.500  0.000  1.0
  Ca  Ca5  1  0.000  0.000  0.500  1.0
  Ca  Ca6  1  0.000  0.000  0.000  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  Sm  Sm8  1  0.250  0.250  0.250  1.0
  Sm  Sm9  1  0.750  0.750  0.250  1.0
  Sm  Sm10  1  0.750  0.250  0.750  1.0
  Sm  Sm11  1  0.250  0.750  0.750  1.0
  Bi  Bi12  1  0.750  0.750  0.750  1.0
  Bi  Bi13  1  0.250  0.250  0.750  1.0
  Bi  Bi14  1  0.250  0.750  0.250  1.0
  Bi  Bi15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.989  0.198  0.314  1.0
  O  O17  1  0.011  0.802  0.314  1.0
  O  O18  1  0.011  0.198  0.686  1.0
  O  O19  1  0.989  0.802  0.686  1.0
  O  O20  1  0.311  0.991  0.268  1.0
  O  O21  1  0.311  0.009  0.732  1.0
  O  O22  1  0.689  0.009  0.268  1.0
  O  O23  1  0.689  0.991  0.732  1.0
  O  O24  1  0.187  0.212  0.990  1.0
  O  O25  1  0.813  0.212  0.010  1.0
  O  O26  1  0.187  0.788  0.010  1.0
  O  O27  1  0.813  0.788  0.990  1.0
  O  O28  1  0.511  0.302  0.186  1.0
  O  O29  1  0.489  0.698  0.186  1.0
  O  O30  1  0.489  0.302  0.814  1.0
  O  O31  1  0.511  0.698  0.814  1.0
  O  O32  1  0.189  0.509  0.232  1.0
  O  O33  1  0.189  0.491  0.768  1.0
  O  O34  1  0.811  0.491  0.232  1.0
  O  O35  1  0.811  0.509  0.768  1.0
  O  O36  1  0.313  0.288  0.510  1.0
  O  O37  1  0.687  0.288  0.490  1.0
  O  O38  1  0.313  0.712  0.490  1.0
  O  O39  1  0.687  0.712  0.510  1.0
[/CIF]
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