The compound described by Ca4PtN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one N(2), one N(3), one N(4), and two equivalent N(1) atoms. Pt(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Pt(1) atom to form a mixture of edge, face, and corner-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 9-68°. In the second N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one Pt(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 24-68°. In the third N site, N(3) is bonded to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Pt(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 9-64°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Pt(1) atom. is represented by the CIF card [CIF]
data_Ca4PtN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.004
_cell_length_c   8.567
_cell_angle_alpha   67.366
_cell_angle_beta   81.320
_cell_angle_gamma   74.478
_symmetry_Int_Tables_number   1
_cell_volume   279.662
_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  0.804  0.567  0.149  1.0
  Ca  Ca1  1  0.196  0.433  0.851  1.0
  Ca  Ca2  1  0.700  0.172  0.986  1.0
  Ca  Ca3  1  0.300  0.828  0.014  1.0
  Ca  Ca4  1  0.740  0.456  0.582  1.0
  Ca  Ca5  1  0.260  0.544  0.418  1.0
  Ca  Ca6  1  0.212  0.970  0.627  1.0
  Ca  Ca7  1  0.788  0.030  0.373  1.0
  Pt  Pt8  1  0.723  0.841  0.758  1.0
  Pt  Pt9  1  0.277  0.159  0.242  1.0
  N  N10  1  0.991  0.675  0.610  1.0
  N  N11  1  0.009  0.325  0.390  1.0
  N  N12  1  0.971  0.861  0.881  1.0
  N  N13  1  0.029  0.139  0.119  1.0
  N  N14  1  0.510  0.624  0.779  1.0
  N  N15  1  0.490  0.376  0.221  1.0
  N  N16  1  0.538  0.867  0.241  1.0
  N  N17  1  0.462  0.133  0.759  1.0
[/CIF]
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The compound described by Ca4PtN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one N(2), one N(3), one N(4), and two equivalent N(1) atoms. Pt(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Pt(1) atom to form a mixture of edge, face, and corner-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 9-68°. In the second N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one Pt(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 24-68°. In the third N site, N(3) is bonded to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Pt(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 9-64°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Pt(1) atom. is represented by the CIF card [CIF]
data_Ca4PtN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.004
_cell_length_c   8.567
_cell_angle_alpha   67.366
_cell_angle_beta   81.320
_cell_angle_gamma   74.478
_symmetry_Int_Tables_number   1
_cell_volume   279.662
_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  0.804  0.567  0.149  1.0
  Ca  Ca1  1  0.196  0.433  0.851  1.0
  Ca  Ca2  1  0.700  0.172  0.986  1.0
  Ca  Ca3  1  0.300  0.828  0.014  1.0
  Ca  Ca4  1  0.740  0.456  0.582  1.0
  Ca  Ca5  1  0.260  0.544  0.418  1.0
  Ca  Ca6  1  0.212  0.970  0.627  1.0
  Ca  Ca7  1  0.788  0.030  0.373  1.0
  Pt  Pt8  1  0.723  0.841  0.758  1.0
  Pt  Pt9  1  0.277  0.159  0.242  1.0
  N  N10  1  0.991  0.675  0.610  1.0
  N  N11  1  0.009  0.325  0.390  1.0
  N  N12  1  0.971  0.861  0.881  1.0
  N  N13  1  0.029  0.139  0.119  1.0
  N  N14  1  0.510  0.624  0.779  1.0
  N  N15  1  0.490  0.376  0.221  1.0
  N  N16  1  0.538  0.867  0.241  1.0
  N  N17  1  0.462  0.133  0.759  1.0
[/CIF]
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