The material structure described by Ca3(ReN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted edge-sharing CaN6 octahedra. Re(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), three equivalent Ca(1), and two equivalent Re(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Re(1) atoms. is represented by the CIF file [CIF]
data_Ca3(ReN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.072
_cell_length_b   9.190
_cell_length_c   5.367
_cell_angle_alpha   90.000
_cell_angle_beta   93.612
_cell_angle_gamma   130.525
_symmetry_Int_Tables_number   1
_cell_volume   264.227
_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  0.212  0.936  0.019  1.0
  Ca  Ca1  1  0.788  0.724  0.481  1.0
  Ca  Ca2  1  0.788  0.064  0.981  1.0
  Ca  Ca3  1  0.212  0.276  0.519  1.0
  Ca  Ca4  1  0.000  0.566  0.750  1.0
  Ca  Ca5  1  0.000  0.434  0.250  1.0
  Re  Re6  1  0.519  0.148  0.563  1.0
  Re  Re7  1  0.481  0.629  0.937  1.0
  Re  Re8  1  0.481  0.852  0.437  1.0
  Re  Re9  1  0.519  0.371  0.063  1.0
  N  N10  1  0.221  0.872  0.560  1.0
  N  N11  1  0.779  0.652  0.940  1.0
  N  N12  1  0.779  0.128  0.440  1.0
  N  N13  1  0.221  0.348  0.060  1.0
  N  N14  1  0.659  0.254  0.908  1.0
  N  N15  1  0.341  0.595  0.592  1.0
  N  N16  1  0.341  0.746  0.092  1.0
  N  N17  1  0.659  0.405  0.408  1.0
[/CIF]
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The material structure described by Ca3(ReN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted edge-sharing CaN6 octahedra. Re(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), three equivalent Ca(1), and two equivalent Re(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Re(1) atoms. is represented by the CIF file [CIF]
data_Ca3(ReN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.072
_cell_length_b   9.190
_cell_length_c   5.367
_cell_angle_alpha   90.000
_cell_angle_beta   93.612
_cell_angle_gamma   130.525
_symmetry_Int_Tables_number   1
_cell_volume   264.227
_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  0.212  0.936  0.019  1.0
  Ca  Ca1  1  0.788  0.724  0.481  1.0
  Ca  Ca2  1  0.788  0.064  0.981  1.0
  Ca  Ca3  1  0.212  0.276  0.519  1.0
  Ca  Ca4  1  0.000  0.566  0.750  1.0
  Ca  Ca5  1  0.000  0.434  0.250  1.0
  Re  Re6  1  0.519  0.148  0.563  1.0
  Re  Re7  1  0.481  0.629  0.937  1.0
  Re  Re8  1  0.481  0.852  0.437  1.0
  Re  Re9  1  0.519  0.371  0.063  1.0
  N  N10  1  0.221  0.872  0.560  1.0
  N  N11  1  0.779  0.652  0.940  1.0
  N  N12  1  0.779  0.128  0.440  1.0
  N  N13  1  0.221  0.348  0.060  1.0
  N  N14  1  0.659  0.254  0.908  1.0
  N  N15  1  0.341  0.595  0.592  1.0
  N  N16  1  0.341  0.746  0.092  1.0
  N  N17  1  0.659  0.405  0.408  1.0
[/CIF]
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