The material described by Ca7ReN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 trigonal pyramids that share corners with ten equivalent Ca(2)N5 trigonal bipyramids, corners with two equivalent Re(1)N4 trigonal pyramids, edges with two equivalent Ca(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(2)N5 trigonal bipyramids,  a cornercorner with one Re(1)N4 trigonal pyramid, corners with five equivalent Ca(1)N4 trigonal pyramids, edges with five equivalent Ca(2)N5 trigonal bipyramids,  an edgeedge with one Ca(1)N4 trigonal pyramid, and  an edgeedge with one Re(1)N4 trigonal pyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Re(1) is bonded to four equivalent N(1) atoms to form distorted ReN4 trigonal pyramids that share corners with four equivalent Ca(2)N5 trigonal bipyramids, corners with four equivalent Ca(1)N4 trigonal pyramids, and edges with four equivalent Ca(2)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Re(1) atom to form NCa5Re octahedra that share corners with six equivalent N(1)Ca5Re octahedra, corners with four equivalent N(2)Ca6 pentagonal pyramids, edges with two equivalent N(1)Ca5Re octahedra, edges with two equivalent N(2)Ca6 pentagonal pyramids, and  a faceface with one N(1)Ca5Re octahedra. The corner-sharing octahedral tilt angles range from 32-64°. In the second N site, N(2) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted NCa6 pentagonal pyramids that share corners with eight equivalent N(1)Ca5Re octahedra, edges with four equivalent N(1)Ca5Re octahedra, and edges with three equivalent N(2)Ca6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-75°. is represented by the CIF file [CIF]
data_Ca7ReN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.451
_cell_length_b   9.064
_cell_length_c   9.064
_cell_angle_alpha   79.895
_cell_angle_beta   69.154
_cell_angle_gamma   69.154
_symmetry_Int_Tables_number   1
_cell_volume   462.184
_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  0.271  0.959  0.041  1.0
  Ca  Ca1  1  0.729  0.041  0.959  1.0
  Ca  Ca2  1  0.229  0.459  0.541  1.0
  Ca  Ca3  1  0.771  0.541  0.459  1.0
  Ca  Ca4  1  0.758  0.149  0.595  1.0
  Ca  Ca5  1  0.498  0.595  0.149  1.0
  Ca  Ca6  1  0.742  0.905  0.351  1.0
  Ca  Ca7  1  0.002  0.351  0.905  1.0
  Ca  Ca8  1  0.242  0.851  0.405  1.0
  Ca  Ca9  1  0.502  0.405  0.851  1.0
  Ca  Ca10  1  0.258  0.095  0.649  1.0
  Ca  Ca11  1  0.998  0.649  0.095  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Re  Re14  1  0.750  0.250  0.250  1.0
  Re  Re15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.002  0.083  0.307  1.0
  N  N17  1  0.609  0.307  0.083  1.0
  N  N18  1  0.498  0.193  0.417  1.0
  N  N19  1  0.891  0.417  0.193  1.0
  N  N20  1  0.998  0.917  0.693  1.0
  N  N21  1  0.391  0.693  0.917  1.0
  N  N22  1  0.502  0.807  0.583  1.0
  N  N23  1  0.109  0.583  0.807  1.0
  N  N24  1  0.902  0.345  0.655  1.0
  N  N25  1  0.098  0.655  0.345  1.0
  N  N26  1  0.598  0.845  0.155  1.0
  N  N27  1  0.402  0.155  0.845  1.0
[/CIF]
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The material described by Ca7ReN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 trigonal pyramids that share corners with ten equivalent Ca(2)N5 trigonal bipyramids, corners with two equivalent Re(1)N4 trigonal pyramids, edges with two equivalent Ca(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(2)N5 trigonal bipyramids,  a cornercorner with one Re(1)N4 trigonal pyramid, corners with five equivalent Ca(1)N4 trigonal pyramids, edges with five equivalent Ca(2)N5 trigonal bipyramids,  an edgeedge with one Ca(1)N4 trigonal pyramid, and  an edgeedge with one Re(1)N4 trigonal pyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Re(1) is bonded to four equivalent N(1) atoms to form distorted ReN4 trigonal pyramids that share corners with four equivalent Ca(2)N5 trigonal bipyramids, corners with four equivalent Ca(1)N4 trigonal pyramids, and edges with four equivalent Ca(2)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Re(1) atom to form NCa5Re octahedra that share corners with six equivalent N(1)Ca5Re octahedra, corners with four equivalent N(2)Ca6 pentagonal pyramids, edges with two equivalent N(1)Ca5Re octahedra, edges with two equivalent N(2)Ca6 pentagonal pyramids, and  a faceface with one N(1)Ca5Re octahedra. The corner-sharing octahedral tilt angles range from 32-64°. In the second N site, N(2) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted NCa6 pentagonal pyramids that share corners with eight equivalent N(1)Ca5Re octahedra, edges with four equivalent N(1)Ca5Re octahedra, and edges with three equivalent N(2)Ca6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-75°. is represented by the CIF file [CIF]
data_Ca7ReN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.451
_cell_length_b   9.064
_cell_length_c   9.064
_cell_angle_alpha   79.895
_cell_angle_beta   69.154
_cell_angle_gamma   69.154
_symmetry_Int_Tables_number   1
_cell_volume   462.184
_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  0.271  0.959  0.041  1.0
  Ca  Ca1  1  0.729  0.041  0.959  1.0
  Ca  Ca2  1  0.229  0.459  0.541  1.0
  Ca  Ca3  1  0.771  0.541  0.459  1.0
  Ca  Ca4  1  0.758  0.149  0.595  1.0
  Ca  Ca5  1  0.498  0.595  0.149  1.0
  Ca  Ca6  1  0.742  0.905  0.351  1.0
  Ca  Ca7  1  0.002  0.351  0.905  1.0
  Ca  Ca8  1  0.242  0.851  0.405  1.0
  Ca  Ca9  1  0.502  0.405  0.851  1.0
  Ca  Ca10  1  0.258  0.095  0.649  1.0
  Ca  Ca11  1  0.998  0.649  0.095  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Re  Re14  1  0.750  0.250  0.250  1.0
  Re  Re15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.002  0.083  0.307  1.0
  N  N17  1  0.609  0.307  0.083  1.0
  N  N18  1  0.498  0.193  0.417  1.0
  N  N19  1  0.891  0.417  0.193  1.0
  N  N20  1  0.998  0.917  0.693  1.0
  N  N21  1  0.391  0.693  0.917  1.0
  N  N22  1  0.502  0.807  0.583  1.0
  N  N23  1  0.109  0.583  0.807  1.0
  N  N24  1  0.902  0.345  0.655  1.0
  N  N25  1  0.098  0.655  0.345  1.0
  N  N26  1  0.598  0.845  0.155  1.0
  N  N27  1  0.402  0.155  0.845  1.0
[/CIF]
.