The material structure described by CaSmCr4O12 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(5), and four equivalent O(1) atoms. Cr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sm(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Sm(1), and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Cr(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sm(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_CaSmCr4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.316
_cell_length_b   5.316
_cell_length_c   7.426
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.777
_symmetry_Int_Tables_number   1
_cell_volume   209.794
_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
  Ca  Ca0  1  0.515  0.515  0.000  1.0
  Sm  Sm1  1  0.994  0.994  0.500  1.0
  Cr  Cr2  1  0.512  0.012  0.754  1.0
  Cr  Cr3  1  0.512  0.012  0.246  1.0
  Cr  Cr4  1  0.012  0.512  0.246  1.0
  Cr  Cr5  1  0.012  0.512  0.754  1.0
  O  O6  1  0.779  0.210  0.746  1.0
  O  O7  1  0.210  0.779  0.746  1.0
  O  O8  1  0.210  0.779  0.254  1.0
  O  O9  1  0.779  0.210  0.254  1.0
  O  O10  1  0.722  0.722  0.709  1.0
  O  O11  1  0.282  0.282  0.788  1.0
  O  O12  1  0.282  0.282  0.212  1.0
  O  O13  1  0.722  0.722  0.291  1.0
  O  O14  1  0.523  0.951  0.000  1.0
  O  O15  1  0.446  0.034  0.500  1.0
  O  O16  1  0.951  0.523  0.000  1.0
  O  O17  1  0.034  0.446  0.500  1.0
[/CIF]
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The material structure described by CaSmCr4O12 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(5), and four equivalent O(1) atoms. Cr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sm(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Sm(1), and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Cr(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sm(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_CaSmCr4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.316
_cell_length_b   5.316
_cell_length_c   7.426
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.777
_symmetry_Int_Tables_number   1
_cell_volume   209.794
_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
  Ca  Ca0  1  0.515  0.515  0.000  1.0
  Sm  Sm1  1  0.994  0.994  0.500  1.0
  Cr  Cr2  1  0.512  0.012  0.754  1.0
  Cr  Cr3  1  0.512  0.012  0.246  1.0
  Cr  Cr4  1  0.012  0.512  0.246  1.0
  Cr  Cr5  1  0.012  0.512  0.754  1.0
  O  O6  1  0.779  0.210  0.746  1.0
  O  O7  1  0.210  0.779  0.746  1.0
  O  O8  1  0.210  0.779  0.254  1.0
  O  O9  1  0.779  0.210  0.254  1.0
  O  O10  1  0.722  0.722  0.709  1.0
  O  O11  1  0.282  0.282  0.788  1.0
  O  O12  1  0.282  0.282  0.212  1.0
  O  O13  1  0.722  0.722  0.291  1.0
  O  O14  1  0.523  0.951  0.000  1.0
  O  O15  1  0.446  0.034  0.500  1.0
  O  O16  1  0.951  0.523  0.000  1.0
  O  O17  1  0.034  0.446  0.500  1.0
[/CIF]
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