The material described by NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(3) 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 5-coordinate geometry to three equivalent Ca(1), one Nd(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Nd(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), one Cr(1), and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNdCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.571
_cell_length_b   6.571
_cell_length_c   5.594
_cell_angle_alpha   89.762
_cell_angle_beta   89.762
_cell_angle_gamma   49.136
_symmetry_Int_Tables_number   1
_cell_volume   182.658
_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  0.857  0.857  0.514  1.0
  Ca  Ca1  1  0.143  0.143  0.486  1.0
  Nd  Nd2  1  0.642  0.642  0.021  1.0
  Nd  Nd3  1  0.358  0.358  0.979  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.670  0.670  0.435  1.0
  O  O7  1  0.330  0.330  0.565  1.0
  O  O8  1  0.830  0.830  0.941  1.0
  O  O9  1  0.170  0.170  0.059  1.0
  O  O10  1  0.724  0.234  0.244  1.0
  O  O11  1  0.766  0.276  0.756  1.0
  O  O12  1  0.276  0.766  0.756  1.0
  O  O13  1  0.234  0.724  0.244  1.0
[/CIF]
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The material described by NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(3) 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 5-coordinate geometry to three equivalent Ca(1), one Nd(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Nd(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Nd(1), one Cr(1), and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNdCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.571
_cell_length_b   6.571
_cell_length_c   5.594
_cell_angle_alpha   89.762
_cell_angle_beta   89.762
_cell_angle_gamma   49.136
_symmetry_Int_Tables_number   1
_cell_volume   182.658
_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  0.857  0.857  0.514  1.0
  Ca  Ca1  1  0.143  0.143  0.486  1.0
  Nd  Nd2  1  0.642  0.642  0.021  1.0
  Nd  Nd3  1  0.358  0.358  0.979  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.670  0.670  0.435  1.0
  O  O7  1  0.330  0.330  0.565  1.0
  O  O8  1  0.830  0.830  0.941  1.0
  O  O9  1  0.170  0.170  0.059  1.0
  O  O10  1  0.724  0.234  0.244  1.0
  O  O11  1  0.766  0.276  0.756  1.0
  O  O12  1  0.276  0.766  0.756  1.0
  O  O13  1  0.234  0.724  0.244  1.0
[/CIF]
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