The material structure described by Ca3Cr3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. In the third Cr site, Cr(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing CrN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cr(1), one Cr(2), and one Cr(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Cr(2), and one Cr(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Cr(1) atoms to form edge-sharing NCa4Cr2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cr(3), and two equivalent Cr(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), one Cr(1), and one Cr(3) atom. is represented by the CIF file [CIF]
data_Ca3Cr3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.614
_cell_length_b   6.862
_cell_length_c   8.338
_cell_angle_alpha   108.199
_cell_angle_beta   104.475
_cell_angle_gamma   94.969
_symmetry_Int_Tables_number   1
_cell_volume   290.692
_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  0.821  0.424  0.616  1.0
  Ca  Ca1  1  0.179  0.576  0.384  1.0
  Ca  Ca2  1  0.663  0.871  0.883  1.0
  Ca  Ca3  1  0.337  0.129  0.117  1.0
  Ca  Ca4  1  0.652  0.668  0.203  1.0
  Ca  Ca5  1  0.348  0.332  0.797  1.0
  Cr  Cr6  1  0.907  0.325  0.968  1.0
  Cr  Cr7  1  0.093  0.675  0.032  1.0
  Cr  Cr8  1  0.697  0.954  0.569  1.0
  Cr  Cr9  1  0.303  0.046  0.431  1.0
  Cr  Cr10  1  0.113  0.881  0.701  1.0
  Cr  Cr11  1  0.887  0.119  0.299  1.0
  N  N12  1  0.952  0.111  0.783  1.0
  N  N13  1  0.048  0.889  0.216  1.0
  N  N14  1  0.835  0.712  0.508  1.0
  N  N15  1  0.165  0.288  0.492  1.0
  N  N16  1  0.753  0.538  0.909  1.0
  N  N17  1  0.247  0.462  0.091  1.0
  N  N18  1  0.386  0.934  0.620  1.0
  N  N19  1  0.614  0.066  0.380  1.0
  N  N20  1  0.201  0.775  0.877  1.0
  N  N21  1  0.799  0.225  0.123  1.0
[/CIF]
.
The material structure described by Ca3Cr3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. In the third Cr site, Cr(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing CrN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cr(1), one Cr(2), and one Cr(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Cr(2), and one Cr(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Cr(1) atoms to form edge-sharing NCa4Cr2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cr(3), and two equivalent Cr(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), one Cr(1), and one Cr(3) atom. is represented by the CIF file [CIF]
data_Ca3Cr3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.614
_cell_length_b   6.862
_cell_length_c   8.338
_cell_angle_alpha   108.199
_cell_angle_beta   104.475
_cell_angle_gamma   94.969
_symmetry_Int_Tables_number   1
_cell_volume   290.692
_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  0.821  0.424  0.616  1.0
  Ca  Ca1  1  0.179  0.576  0.384  1.0
  Ca  Ca2  1  0.663  0.871  0.883  1.0
  Ca  Ca3  1  0.337  0.129  0.117  1.0
  Ca  Ca4  1  0.652  0.668  0.203  1.0
  Ca  Ca5  1  0.348  0.332  0.797  1.0
  Cr  Cr6  1  0.907  0.325  0.968  1.0
  Cr  Cr7  1  0.093  0.675  0.032  1.0
  Cr  Cr8  1  0.697  0.954  0.569  1.0
  Cr  Cr9  1  0.303  0.046  0.431  1.0
  Cr  Cr10  1  0.113  0.881  0.701  1.0
  Cr  Cr11  1  0.887  0.119  0.299  1.0
  N  N12  1  0.952  0.111  0.783  1.0
  N  N13  1  0.048  0.889  0.216  1.0
  N  N14  1  0.835  0.712  0.508  1.0
  N  N15  1  0.165  0.288  0.492  1.0
  N  N16  1  0.753  0.538  0.909  1.0
  N  N17  1  0.247  0.462  0.091  1.0
  N  N18  1  0.386  0.934  0.620  1.0
  N  N19  1  0.614  0.066  0.380  1.0
  N  N20  1  0.201  0.775  0.877  1.0
  N  N21  1  0.799  0.225  0.123  1.0
[/CIF]
.