The material described by Ca5Hf2N6 crystallizes in the monoclinic C2/c 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(3) atoms to form distorted CaN4 trigonal pyramids that share corners with four equivalent Hf(1)N4 tetrahedra. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to one N(1), one N(3), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Hf(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form HfN4 tetrahedra that share corners with two equivalent Ca(1)N4 trigonal pyramids and  an edgeedge with one Hf(1)N4 tetrahedra. 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(2), and two equivalent Hf(1) atoms. In the second N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and one Hf(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa4Hf square pyramids. In the third N site, N(1) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and one Hf(1) atom to form a mixture of distorted edge and corner-sharing NCa4Hf trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Hf2N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.282
_cell_length_b   6.085
_cell_length_c   14.625
_cell_angle_alpha   90.000
_cell_angle_beta   92.258
_cell_angle_gamma   118.971
_symmetry_Int_Tables_number   1
_cell_volume   488.607
_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  0.410  0.750  1.0
  Ca  Ca1  1  0.000  0.590  0.250  1.0
  Ca  Ca2  1  0.212  0.839  0.039  1.0
  Ca  Ca3  1  0.788  0.626  0.461  1.0
  Ca  Ca4  1  0.788  0.161  0.961  1.0
  Ca  Ca5  1  0.212  0.373  0.539  1.0
  Ca  Ca6  1  0.293  0.091  0.717  1.0
  Ca  Ca7  1  0.707  0.799  0.783  1.0
  Ca  Ca8  1  0.707  0.909  0.283  1.0
  Ca  Ca9  1  0.293  0.201  0.217  1.0
  Hf  Hf10  1  0.595  0.959  0.587  1.0
  Hf  Hf11  1  0.405  0.364  0.913  1.0
  Hf  Hf12  1  0.405  0.041  0.413  1.0
  Hf  Hf13  1  0.595  0.636  0.087  1.0
  N  N14  1  0.355  0.731  0.680  1.0
  N  N15  1  0.645  0.376  0.820  1.0
  N  N16  1  0.645  0.269  0.320  1.0
  N  N17  1  0.355  0.624  0.180  1.0
  N  N18  1  0.501  0.229  0.541  1.0
  N  N19  1  0.499  0.728  0.959  1.0
  N  N20  1  0.499  0.771  0.459  1.0
  N  N21  1  0.501  0.272  0.041  1.0
  N  N22  1  0.938  0.083  0.643  1.0
  N  N23  1  0.062  0.145  0.857  1.0
  N  N24  1  0.062  0.917  0.357  1.0
  N  N25  1  0.938  0.855  0.143  1.0
[/CIF]
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The material described by Ca5Hf2N6 crystallizes in the monoclinic C2/c 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(3) atoms to form distorted CaN4 trigonal pyramids that share corners with four equivalent Hf(1)N4 tetrahedra. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to one N(1), one N(3), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Hf(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form HfN4 tetrahedra that share corners with two equivalent Ca(1)N4 trigonal pyramids and  an edgeedge with one Hf(1)N4 tetrahedra. 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(2), and two equivalent Hf(1) atoms. In the second N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and one Hf(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa4Hf square pyramids. In the third N site, N(1) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and one Hf(1) atom to form a mixture of distorted edge and corner-sharing NCa4Hf trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Hf2N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.282
_cell_length_b   6.085
_cell_length_c   14.625
_cell_angle_alpha   90.000
_cell_angle_beta   92.258
_cell_angle_gamma   118.971
_symmetry_Int_Tables_number   1
_cell_volume   488.607
_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  0.410  0.750  1.0
  Ca  Ca1  1  0.000  0.590  0.250  1.0
  Ca  Ca2  1  0.212  0.839  0.039  1.0
  Ca  Ca3  1  0.788  0.626  0.461  1.0
  Ca  Ca4  1  0.788  0.161  0.961  1.0
  Ca  Ca5  1  0.212  0.373  0.539  1.0
  Ca  Ca6  1  0.293  0.091  0.717  1.0
  Ca  Ca7  1  0.707  0.799  0.783  1.0
  Ca  Ca8  1  0.707  0.909  0.283  1.0
  Ca  Ca9  1  0.293  0.201  0.217  1.0
  Hf  Hf10  1  0.595  0.959  0.587  1.0
  Hf  Hf11  1  0.405  0.364  0.913  1.0
  Hf  Hf12  1  0.405  0.041  0.413  1.0
  Hf  Hf13  1  0.595  0.636  0.087  1.0
  N  N14  1  0.355  0.731  0.680  1.0
  N  N15  1  0.645  0.376  0.820  1.0
  N  N16  1  0.645  0.269  0.320  1.0
  N  N17  1  0.355  0.624  0.180  1.0
  N  N18  1  0.501  0.229  0.541  1.0
  N  N19  1  0.499  0.728  0.959  1.0
  N  N20  1  0.499  0.771  0.459  1.0
  N  N21  1  0.501  0.272  0.041  1.0
  N  N22  1  0.938  0.083  0.643  1.0
  N  N23  1  0.062  0.145  0.857  1.0
  N  N24  1  0.062  0.917  0.357  1.0
  N  N25  1  0.938  0.855  0.143  1.0
[/CIF]
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