The material structure described by Ca5(ReN3)2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. Re(1) is bonded in a 3-coordinate geometry to one N(1), one N(3), and two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Re(1) atoms. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Re(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Re octahedra. The corner-sharing octahedral tilt angles range from 15-70°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Re(1) atom to form a mixture of distorted edge and corner-sharing NCa5Re octahedra. The corner-sharing octahedral tilt angles range from 15-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(ReN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.048
_cell_length_b   6.666
_cell_length_c   12.713
_cell_angle_alpha   90.000
_cell_angle_beta   100.708
_cell_angle_gamma   123.440
_symmetry_Int_Tables_number   1
_cell_volume   416.989
_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  0.000  0.378  0.750  1.0
  Ca  Ca1  1  0.000  0.622  0.250  1.0
  Ca  Ca2  1  0.120  0.802  0.999  1.0
  Ca  Ca3  1  0.880  0.682  0.501  1.0
  Ca  Ca4  1  0.880  0.198  0.001  1.0
  Ca  Ca5  1  0.120  0.318  0.499  1.0
  Ca  Ca6  1  0.319  0.053  0.716  1.0
  Ca  Ca7  1  0.681  0.734  0.784  1.0
  Ca  Ca8  1  0.681  0.947  0.284  1.0
  Ca  Ca9  1  0.319  0.266  0.216  1.0
  Re  Re10  1  0.540  0.865  0.560  1.0
  Re  Re11  1  0.460  0.325  0.940  1.0
  Re  Re12  1  0.460  0.135  0.440  1.0
  Re  Re13  1  0.540  0.675  0.060  1.0
  N  N14  1  0.280  0.681  0.644  1.0
  N  N15  1  0.720  0.401  0.856  1.0
  N  N16  1  0.720  0.319  0.356  1.0
  N  N17  1  0.280  0.599  0.144  1.0
  N  N18  1  0.587  0.258  0.586  1.0
  N  N19  1  0.413  0.671  0.914  1.0
  N  N20  1  0.413  0.742  0.414  1.0
  N  N21  1  0.587  0.329  0.086  1.0
  N  N22  1  0.910  0.995  0.624  1.0
  N  N23  1  0.090  0.085  0.876  1.0
  N  N24  1  0.090  0.005  0.376  1.0
  N  N25  1  0.910  0.915  0.124  1.0
[/CIF]
.
The material structure described by Ca5(ReN3)2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. Re(1) is bonded in a 3-coordinate geometry to one N(1), one N(3), and two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Re(1) atoms. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Re(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Re octahedra. The corner-sharing octahedral tilt angles range from 15-70°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Re(1) atom to form a mixture of distorted edge and corner-sharing NCa5Re octahedra. The corner-sharing octahedral tilt angles range from 15-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(ReN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.048
_cell_length_b   6.666
_cell_length_c   12.713
_cell_angle_alpha   90.000
_cell_angle_beta   100.708
_cell_angle_gamma   123.440
_symmetry_Int_Tables_number   1
_cell_volume   416.989
_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  0.000  0.378  0.750  1.0
  Ca  Ca1  1  0.000  0.622  0.250  1.0
  Ca  Ca2  1  0.120  0.802  0.999  1.0
  Ca  Ca3  1  0.880  0.682  0.501  1.0
  Ca  Ca4  1  0.880  0.198  0.001  1.0
  Ca  Ca5  1  0.120  0.318  0.499  1.0
  Ca  Ca6  1  0.319  0.053  0.716  1.0
  Ca  Ca7  1  0.681  0.734  0.784  1.0
  Ca  Ca8  1  0.681  0.947  0.284  1.0
  Ca  Ca9  1  0.319  0.266  0.216  1.0
  Re  Re10  1  0.540  0.865  0.560  1.0
  Re  Re11  1  0.460  0.325  0.940  1.0
  Re  Re12  1  0.460  0.135  0.440  1.0
  Re  Re13  1  0.540  0.675  0.060  1.0
  N  N14  1  0.280  0.681  0.644  1.0
  N  N15  1  0.720  0.401  0.856  1.0
  N  N16  1  0.720  0.319  0.356  1.0
  N  N17  1  0.280  0.599  0.144  1.0
  N  N18  1  0.587  0.258  0.586  1.0
  N  N19  1  0.413  0.671  0.914  1.0
  N  N20  1  0.413  0.742  0.414  1.0
  N  N21  1  0.587  0.329  0.086  1.0
  N  N22  1  0.910  0.995  0.624  1.0
  N  N23  1  0.090  0.085  0.876  1.0
  N  N24  1  0.090  0.005  0.376  1.0
  N  N25  1  0.910  0.915  0.124  1.0
[/CIF]
.