The structure described by Ca2CrN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with four equivalent Ca(2)N7 pentagonal bipyramids, corners with five equivalent Cr(1)N4 tetrahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, edges with four equivalent Ca(2)N7 pentagonal bipyramids, and edges with three equivalent Ca(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent Ca(2)N7 pentagonal bipyramids,  a cornercorner with one Cr(1)N4 tetrahedra, corners with four equivalent Ca(1)N5 trigonal bipyramids, edges with three equivalent Ca(2)N7 pentagonal bipyramids, edges with four equivalent Cr(1)N4 tetrahedra, and edges with four equivalent Ca(1)N5 trigonal bipyramids. Cr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form CrN4 tetrahedra that share  a cornercorner with one Ca(2)N7 pentagonal bipyramid, corners with two equivalent Cr(1)N4 tetrahedra, corners with five equivalent Ca(1)N5 trigonal bipyramids, and edges with four equivalent Ca(2)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Cr(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles range from 16-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.887
_cell_length_b   5.887
_cell_length_c   11.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.758
_symmetry_Int_Tables_number   1
_cell_volume   330.652
_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
  Ca  Ca0  1  0.548  0.452  0.644  1.0
  Ca  Ca1  1  0.452  0.548  0.356  1.0
  Ca  Ca2  1  0.952  0.048  0.144  1.0
  Ca  Ca3  1  0.048  0.952  0.856  1.0
  Ca  Ca4  1  0.860  0.140  0.577  1.0
  Ca  Ca5  1  0.140  0.860  0.423  1.0
  Ca  Ca6  1  0.640  0.360  0.077  1.0
  Ca  Ca7  1  0.360  0.640  0.923  1.0
  Cr  Cr8  1  0.748  0.252  0.838  1.0
  Cr  Cr9  1  0.252  0.748  0.162  1.0
  Cr  Cr10  1  0.752  0.248  0.338  1.0
  Cr  Cr11  1  0.248  0.752  0.662  1.0
  N  N12  1  0.843  0.157  0.963  1.0
  N  N13  1  0.157  0.843  0.037  1.0
  N  N14  1  0.657  0.343  0.463  1.0
  N  N15  1  0.343  0.657  0.537  1.0
  N  N16  1  0.584  0.416  0.866  1.0
  N  N17  1  0.416  0.584  0.134  1.0
  N  N18  1  0.916  0.084  0.366  1.0
  N  N19  1  0.084  0.916  0.634  1.0
  N  N20  1  0.546  0.954  0.750  1.0
  N  N21  1  0.954  0.546  0.250  1.0
  N  N22  1  0.454  0.046  0.250  1.0
  N  N23  1  0.046  0.454  0.750  1.0
[/CIF]
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The structure described by Ca2CrN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with four equivalent Ca(2)N7 pentagonal bipyramids, corners with five equivalent Cr(1)N4 tetrahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, edges with four equivalent Ca(2)N7 pentagonal bipyramids, and edges with three equivalent Ca(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent Ca(2)N7 pentagonal bipyramids,  a cornercorner with one Cr(1)N4 tetrahedra, corners with four equivalent Ca(1)N5 trigonal bipyramids, edges with three equivalent Ca(2)N7 pentagonal bipyramids, edges with four equivalent Cr(1)N4 tetrahedra, and edges with four equivalent Ca(1)N5 trigonal bipyramids. Cr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form CrN4 tetrahedra that share  a cornercorner with one Ca(2)N7 pentagonal bipyramid, corners with two equivalent Cr(1)N4 tetrahedra, corners with five equivalent Ca(1)N5 trigonal bipyramids, and edges with four equivalent Ca(2)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Cr(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles range from 16-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.887
_cell_length_b   5.887
_cell_length_c   11.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.758
_symmetry_Int_Tables_number   1
_cell_volume   330.652
_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
  Ca  Ca0  1  0.548  0.452  0.644  1.0
  Ca  Ca1  1  0.452  0.548  0.356  1.0
  Ca  Ca2  1  0.952  0.048  0.144  1.0
  Ca  Ca3  1  0.048  0.952  0.856  1.0
  Ca  Ca4  1  0.860  0.140  0.577  1.0
  Ca  Ca5  1  0.140  0.860  0.423  1.0
  Ca  Ca6  1  0.640  0.360  0.077  1.0
  Ca  Ca7  1  0.360  0.640  0.923  1.0
  Cr  Cr8  1  0.748  0.252  0.838  1.0
  Cr  Cr9  1  0.252  0.748  0.162  1.0
  Cr  Cr10  1  0.752  0.248  0.338  1.0
  Cr  Cr11  1  0.248  0.752  0.662  1.0
  N  N12  1  0.843  0.157  0.963  1.0
  N  N13  1  0.157  0.843  0.037  1.0
  N  N14  1  0.657  0.343  0.463  1.0
  N  N15  1  0.343  0.657  0.537  1.0
  N  N16  1  0.584  0.416  0.866  1.0
  N  N17  1  0.416  0.584  0.134  1.0
  N  N18  1  0.916  0.084  0.366  1.0
  N  N19  1  0.084  0.916  0.634  1.0
  N  N20  1  0.546  0.954  0.750  1.0
  N  N21  1  0.954  0.546  0.250  1.0
  N  N22  1  0.454  0.046  0.250  1.0
  N  N23  1  0.046  0.454  0.750  1.0
[/CIF]
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