The material described by Ca5Zr2N6 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 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form distorted CaN4 trigonal pyramids that share corners with two equivalent Ca(2)N4 trigonal pyramids, corners with three equivalent Zr(1)N4 trigonal pyramids, and  an edgeedge with one Zr(1)N4 trigonal pyramid. In the third Ca site, Ca(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. Zr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form ZrN4 trigonal pyramids that share corners with three equivalent Ca(2)N4 trigonal pyramids,  an edgeedge with one Ca(2)N4 trigonal pyramid, and  an edgeedge with one Zr(1)N4 trigonal pyramid. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one Zr(1) atom. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), two equivalent Ca(1), and one Zr(1) atom. is represented by the CIF card [CIF]
data_Ca5Zr2N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.449
_cell_length_b   6.945
_cell_length_c   13.463
_cell_angle_alpha   90.000
_cell_angle_beta   105.990
_cell_angle_gamma   122.581
_symmetry_Int_Tables_number   1
_cell_volume   480.200
_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  0.042  0.776  0.029  1.0
  Ca  Ca1  1  0.958  0.734  0.471  1.0
  Ca  Ca2  1  0.958  0.224  0.971  1.0
  Ca  Ca3  1  0.042  0.266  0.529  1.0
  Ca  Ca4  1  0.333  0.004  0.713  1.0
  Ca  Ca5  1  0.667  0.671  0.787  1.0
  Ca  Ca6  1  0.667  0.996  0.287  1.0
  Ca  Ca7  1  0.333  0.329  0.213  1.0
  Ca  Ca8  1  0.000  0.415  0.750  1.0
  Ca  Ca9  1  0.000  0.585  0.250  1.0
  Zr  Zr10  1  0.553  0.838  0.563  1.0
  Zr  Zr11  1  0.447  0.285  0.937  1.0
  Zr  Zr12  1  0.447  0.162  0.437  1.0
  Zr  Zr13  1  0.553  0.715  0.063  1.0
  N  N14  1  0.920  0.906  0.607  1.0
  N  N15  1  0.080  0.986  0.893  1.0
  N  N16  1  0.080  0.094  0.393  1.0
  N  N17  1  0.920  0.014  0.107  1.0
  N  N18  1  0.300  0.640  0.647  1.0
  N  N19  1  0.700  0.340  0.853  1.0
  N  N20  1  0.700  0.360  0.353  1.0
  N  N21  1  0.300  0.660  0.147  1.0
  N  N22  1  0.620  0.164  0.597  1.0
  N  N23  1  0.380  0.544  0.903  1.0
  N  N24  1  0.380  0.836  0.403  1.0
  N  N25  1  0.620  0.456  0.097  1.0
[/CIF]
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The material described by Ca5Zr2N6 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 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form distorted CaN4 trigonal pyramids that share corners with two equivalent Ca(2)N4 trigonal pyramids, corners with three equivalent Zr(1)N4 trigonal pyramids, and  an edgeedge with one Zr(1)N4 trigonal pyramid. In the third Ca site, Ca(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. Zr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form ZrN4 trigonal pyramids that share corners with three equivalent Ca(2)N4 trigonal pyramids,  an edgeedge with one Ca(2)N4 trigonal pyramid, and  an edgeedge with one Zr(1)N4 trigonal pyramid. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one Zr(1) atom. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), two equivalent Ca(1), and one Zr(1) atom. is represented by the CIF card [CIF]
data_Ca5Zr2N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.449
_cell_length_b   6.945
_cell_length_c   13.463
_cell_angle_alpha   90.000
_cell_angle_beta   105.990
_cell_angle_gamma   122.581
_symmetry_Int_Tables_number   1
_cell_volume   480.200
_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  0.042  0.776  0.029  1.0
  Ca  Ca1  1  0.958  0.734  0.471  1.0
  Ca  Ca2  1  0.958  0.224  0.971  1.0
  Ca  Ca3  1  0.042  0.266  0.529  1.0
  Ca  Ca4  1  0.333  0.004  0.713  1.0
  Ca  Ca5  1  0.667  0.671  0.787  1.0
  Ca  Ca6  1  0.667  0.996  0.287  1.0
  Ca  Ca7  1  0.333  0.329  0.213  1.0
  Ca  Ca8  1  0.000  0.415  0.750  1.0
  Ca  Ca9  1  0.000  0.585  0.250  1.0
  Zr  Zr10  1  0.553  0.838  0.563  1.0
  Zr  Zr11  1  0.447  0.285  0.937  1.0
  Zr  Zr12  1  0.447  0.162  0.437  1.0
  Zr  Zr13  1  0.553  0.715  0.063  1.0
  N  N14  1  0.920  0.906  0.607  1.0
  N  N15  1  0.080  0.986  0.893  1.0
  N  N16  1  0.080  0.094  0.393  1.0
  N  N17  1  0.920  0.014  0.107  1.0
  N  N18  1  0.300  0.640  0.647  1.0
  N  N19  1  0.700  0.340  0.853  1.0
  N  N20  1  0.700  0.360  0.353  1.0
  N  N21  1  0.300  0.660  0.147  1.0
  N  N22  1  0.620  0.164  0.597  1.0
  N  N23  1  0.380  0.544  0.903  1.0
  N  N24  1  0.380  0.836  0.403  1.0
  N  N25  1  0.620  0.456  0.097  1.0
[/CIF]
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