The material structure described by SmCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Cr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Sm(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Sm(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Sm(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSmCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.493
_cell_length_b   6.493
_cell_length_c   5.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.640
_symmetry_Int_Tables_number   1
_cell_volume   180.101
_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  0.897  0.103  0.518  1.0
  Ca  Ca1  1  0.103  0.897  0.018  1.0
  Sm  Sm2  1  0.612  0.388  0.480  1.0
  Sm  Sm3  1  0.388  0.612  0.980  1.0
  Cr  Cr4  1  0.250  0.750  0.498  1.0
  Cr  Cr5  1  0.750  0.250  0.998  1.0
  O  O6  1  0.523  0.978  0.249  1.0
  O  O7  1  0.477  0.022  0.749  1.0
  O  O8  1  0.978  0.523  0.749  1.0
  O  O9  1  0.022  0.477  0.249  1.0
  O  O10  1  0.082  0.918  0.437  1.0
  O  O11  1  0.425  0.575  0.568  1.0
  O  O12  1  0.918  0.082  0.937  1.0
  O  O13  1  0.575  0.425  0.068  1.0
[/CIF]
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The material structure described by SmCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Cr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Sm(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Sm(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Sm(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSmCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.493
_cell_length_b   6.493
_cell_length_c   5.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.640
_symmetry_Int_Tables_number   1
_cell_volume   180.101
_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  0.897  0.103  0.518  1.0
  Ca  Ca1  1  0.103  0.897  0.018  1.0
  Sm  Sm2  1  0.612  0.388  0.480  1.0
  Sm  Sm3  1  0.388  0.612  0.980  1.0
  Cr  Cr4  1  0.250  0.750  0.498  1.0
  Cr  Cr5  1  0.750  0.250  0.998  1.0
  O  O6  1  0.523  0.978  0.249  1.0
  O  O7  1  0.477  0.022  0.749  1.0
  O  O8  1  0.978  0.523  0.749  1.0
  O  O9  1  0.022  0.477  0.249  1.0
  O  O10  1  0.082  0.918  0.437  1.0
  O  O11  1  0.425  0.575  0.568  1.0
  O  O12  1  0.918  0.082  0.937  1.0
  O  O13  1  0.575  0.425  0.068  1.0
[/CIF]
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