The material structure described by Ca4CrN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(2), one N(3), and three equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a distorted see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. Cr(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Ca(3), and one Cr(1) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(4), and one Cr(1) atom. In the third N site, N(2) is bonded to one Ca(2), one Ca(3), one Ca(4), and two equivalent Ca(1) atoms to form NCa5 trigonal bipyramids that share corners with two equivalent N(3)Ca5Cr octahedra, corners with two equivalent N(2)Ca5 trigonal bipyramids, and edges with two equivalent N(3)Ca5Cr octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the fourth N site, N(3) is bonded to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Cr(1) atom to form distorted NCa5Cr octahedra that share corners with two equivalent N(3)Ca5Cr octahedra, corners with two equivalent N(2)Ca5 trigonal bipyramids, and edges with two equivalent N(2)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4CrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.099
_cell_length_b   4.916
_cell_length_c   10.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.203
_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  0.092  0.250  0.184  1.0
  Ca  Ca1  1  0.592  0.250  0.316  1.0
  Ca  Ca2  1  0.908  0.750  0.816  1.0
  Ca  Ca3  1  0.408  0.750  0.684  1.0
  Ca  Ca4  1  0.773  0.250  0.976  1.0
  Ca  Ca5  1  0.273  0.250  0.524  1.0
  Ca  Ca6  1  0.227  0.750  0.024  1.0
  Ca  Ca7  1  0.727  0.750  0.476  1.0
  Ca  Ca8  1  0.442  0.250  0.888  1.0
  Ca  Ca9  1  0.942  0.250  0.612  1.0
  Ca  Ca10  1  0.558  0.750  0.112  1.0
  Ca  Ca11  1  0.058  0.750  0.388  1.0
  Ca  Ca12  1  0.129  0.250  0.841  1.0
  Ca  Ca13  1  0.629  0.250  0.659  1.0
  Ca  Ca14  1  0.871  0.750  0.159  1.0
  Ca  Ca15  1  0.371  0.750  0.341  1.0
  Cr  Cr16  1  0.368  0.250  0.148  1.0
  Cr  Cr17  1  0.868  0.250  0.352  1.0
  Cr  Cr18  1  0.632  0.750  0.852  1.0
  Cr  Cr19  1  0.132  0.750  0.648  1.0
  N  N20  1  0.834  0.250  0.199  1.0
  N  N21  1  0.334  0.250  0.301  1.0
  N  N22  1  0.166  0.750  0.801  1.0
  N  N23  1  0.666  0.750  0.699  1.0
  N  N24  1  0.924  0.250  0.830  1.0
  N  N25  1  0.424  0.250  0.670  1.0
  N  N26  1  0.076  0.750  0.170  1.0
  N  N27  1  0.576  0.750  0.330  1.0
  N  N28  1  0.263  0.250  0.030  1.0
  N  N29  1  0.763  0.250  0.470  1.0
  N  N30  1  0.737  0.750  0.970  1.0
  N  N31  1  0.237  0.750  0.530  1.0
  N  N32  1  0.515  0.250  0.106  1.0
  N  N33  1  0.015  0.250  0.394  1.0
  N  N34  1  0.485  0.750  0.894  1.0
  N  N35  1  0.985  0.750  0.606  1.0
[/CIF]
.
The material structure described by Ca4CrN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(2), one N(3), and three equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a distorted see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. Cr(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Ca(3), and one Cr(1) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(4), and one Cr(1) atom. In the third N site, N(2) is bonded to one Ca(2), one Ca(3), one Ca(4), and two equivalent Ca(1) atoms to form NCa5 trigonal bipyramids that share corners with two equivalent N(3)Ca5Cr octahedra, corners with two equivalent N(2)Ca5 trigonal bipyramids, and edges with two equivalent N(3)Ca5Cr octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the fourth N site, N(3) is bonded to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Cr(1) atom to form distorted NCa5Cr octahedra that share corners with two equivalent N(3)Ca5Cr octahedra, corners with two equivalent N(2)Ca5 trigonal bipyramids, and edges with two equivalent N(2)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4CrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.099
_cell_length_b   4.916
_cell_length_c   10.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.203
_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  0.092  0.250  0.184  1.0
  Ca  Ca1  1  0.592  0.250  0.316  1.0
  Ca  Ca2  1  0.908  0.750  0.816  1.0
  Ca  Ca3  1  0.408  0.750  0.684  1.0
  Ca  Ca4  1  0.773  0.250  0.976  1.0
  Ca  Ca5  1  0.273  0.250  0.524  1.0
  Ca  Ca6  1  0.227  0.750  0.024  1.0
  Ca  Ca7  1  0.727  0.750  0.476  1.0
  Ca  Ca8  1  0.442  0.250  0.888  1.0
  Ca  Ca9  1  0.942  0.250  0.612  1.0
  Ca  Ca10  1  0.558  0.750  0.112  1.0
  Ca  Ca11  1  0.058  0.750  0.388  1.0
  Ca  Ca12  1  0.129  0.250  0.841  1.0
  Ca  Ca13  1  0.629  0.250  0.659  1.0
  Ca  Ca14  1  0.871  0.750  0.159  1.0
  Ca  Ca15  1  0.371  0.750  0.341  1.0
  Cr  Cr16  1  0.368  0.250  0.148  1.0
  Cr  Cr17  1  0.868  0.250  0.352  1.0
  Cr  Cr18  1  0.632  0.750  0.852  1.0
  Cr  Cr19  1  0.132  0.750  0.648  1.0
  N  N20  1  0.834  0.250  0.199  1.0
  N  N21  1  0.334  0.250  0.301  1.0
  N  N22  1  0.166  0.750  0.801  1.0
  N  N23  1  0.666  0.750  0.699  1.0
  N  N24  1  0.924  0.250  0.830  1.0
  N  N25  1  0.424  0.250  0.670  1.0
  N  N26  1  0.076  0.750  0.170  1.0
  N  N27  1  0.576  0.750  0.330  1.0
  N  N28  1  0.263  0.250  0.030  1.0
  N  N29  1  0.763  0.250  0.470  1.0
  N  N30  1  0.737  0.750  0.970  1.0
  N  N31  1  0.237  0.750  0.530  1.0
  N  N32  1  0.515  0.250  0.106  1.0
  N  N33  1  0.015  0.250  0.394  1.0
  N  N34  1  0.485  0.750  0.894  1.0
  N  N35  1  0.985  0.750  0.606  1.0
[/CIF]
.