The material structure described by Ca4ReN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted edge-sharing CaN5 square pyramids. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Re(1) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Re(1) atom to form a mixture of distorted corner and edge-sharing NCa5Re octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), two equivalent Ca(2), and one Re(1) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Re(1) atom to form a mixture of corner and edge-sharing NCa5Re octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Re(1) atom. is represented by the CIF file [CIF]
data_Ca4ReN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.040
_cell_length_c   8.954
_cell_angle_alpha   65.782
_cell_angle_beta   77.150
_cell_angle_gamma   69.401
_symmetry_Int_Tables_number   1
_cell_volume   280.218
_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  0.758  0.627  0.156  1.0
  Ca  Ca1  1  0.242  0.373  0.844  1.0
  Ca  Ca2  1  0.731  0.243  0.989  1.0
  Ca  Ca3  1  0.269  0.757  0.011  1.0
  Ca  Ca4  1  0.736  0.460  0.580  1.0
  Ca  Ca5  1  0.264  0.540  0.420  1.0
  Ca  Ca6  1  0.219  0.953  0.620  1.0
  Ca  Ca7  1  0.781  0.047  0.380  1.0
  Re  Re8  1  0.718  0.845  0.756  1.0
  Re  Re9  1  0.282  0.155  0.244  1.0
  N  N10  1  0.969  0.671  0.631  1.0
  N  N11  1  0.031  0.329  0.369  1.0
  N  N12  1  0.905  0.912  0.869  1.0
  N  N13  1  0.095  0.088  0.131  1.0
  N  N14  1  0.507  0.619  0.786  1.0
  N  N15  1  0.493  0.381  0.214  1.0
  N  N16  1  0.514  0.844  0.342  1.0
  N  N17  1  0.486  0.156  0.658  1.0
[/CIF]
.
The material structure described by Ca4ReN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted edge-sharing CaN5 square pyramids. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Re(1) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Re(1) atom to form a mixture of distorted corner and edge-sharing NCa5Re octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), two equivalent Ca(2), and one Re(1) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Re(1) atom to form a mixture of corner and edge-sharing NCa5Re octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Re(1) atom. is represented by the CIF file [CIF]
data_Ca4ReN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.040
_cell_length_c   8.954
_cell_angle_alpha   65.782
_cell_angle_beta   77.150
_cell_angle_gamma   69.401
_symmetry_Int_Tables_number   1
_cell_volume   280.218
_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  0.758  0.627  0.156  1.0
  Ca  Ca1  1  0.242  0.373  0.844  1.0
  Ca  Ca2  1  0.731  0.243  0.989  1.0
  Ca  Ca3  1  0.269  0.757  0.011  1.0
  Ca  Ca4  1  0.736  0.460  0.580  1.0
  Ca  Ca5  1  0.264  0.540  0.420  1.0
  Ca  Ca6  1  0.219  0.953  0.620  1.0
  Ca  Ca7  1  0.781  0.047  0.380  1.0
  Re  Re8  1  0.718  0.845  0.756  1.0
  Re  Re9  1  0.282  0.155  0.244  1.0
  N  N10  1  0.969  0.671  0.631  1.0
  N  N11  1  0.031  0.329  0.369  1.0
  N  N12  1  0.905  0.912  0.869  1.0
  N  N13  1  0.095  0.088  0.131  1.0
  N  N14  1  0.507  0.619  0.786  1.0
  N  N15  1  0.493  0.381  0.214  1.0
  N  N16  1  0.514  0.844  0.342  1.0
  N  N17  1  0.486  0.156  0.658  1.0
[/CIF]
.