The material structure described by Ca5(PtN3)2 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 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Pt(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Pt(1) atom to form a mixture of distorted corner, edge, and face-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 8-90°. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Pt(1) atom to form a mixture of distorted corner, edge, and face-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 8-90°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Pt(1) atom to form a mixture of corner, edge, and face-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 10-81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(PtN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   6.895
_cell_length_c   12.122
_cell_angle_alpha   90.000
_cell_angle_beta   102.687
_cell_angle_gamma   124.333
_symmetry_Int_Tables_number   1
_cell_volume   406.706
_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  0.385  0.750  1.0
  Ca  Ca1  1  0.000  0.615  0.250  1.0
  Ca  Ca2  1  0.121  0.807  0.001  1.0
  Ca  Ca3  1  0.879  0.686  0.499  1.0
  Ca  Ca4  1  0.879  0.193  0.999  1.0
  Ca  Ca5  1  0.121  0.314  0.501  1.0
  Ca  Ca6  1  0.331  0.039  0.731  1.0
  Ca  Ca7  1  0.669  0.708  0.769  1.0
  Ca  Ca8  1  0.669  0.961  0.269  1.0
  Ca  Ca9  1  0.331  0.292  0.231  1.0
  Pt  Pt10  1  0.529  0.821  0.543  1.0
  Pt  Pt11  1  0.471  0.292  0.957  1.0
  Pt  Pt12  1  0.471  0.179  0.457  1.0
  Pt  Pt13  1  0.529  0.708  0.043  1.0
  N  N14  1  0.256  0.676  0.629  1.0
  N  N15  1  0.744  0.420  0.871  1.0
  N  N16  1  0.744  0.324  0.371  1.0
  N  N17  1  0.256  0.580  0.129  1.0
  N  N18  1  0.579  0.326  0.612  1.0
  N  N19  1  0.421  0.747  0.888  1.0
  N  N20  1  0.421  0.674  0.388  1.0
  N  N21  1  0.579  0.253  0.112  1.0
  N  N22  1  0.911  0.004  0.625  1.0
  N  N23  1  0.089  0.093  0.875  1.0
  N  N24  1  0.089  0.996  0.375  1.0
  N  N25  1  0.911  0.907  0.125  1.0
[/CIF]
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The material structure described by Ca5(PtN3)2 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 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Pt(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Pt(1) atom to form a mixture of distorted corner, edge, and face-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 8-90°. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Pt(1) atom to form a mixture of distorted corner, edge, and face-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 8-90°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Pt(1) atom to form a mixture of corner, edge, and face-sharing NCa5Pt octahedra. The corner-sharing octahedral tilt angles range from 10-81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(PtN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   6.895
_cell_length_c   12.122
_cell_angle_alpha   90.000
_cell_angle_beta   102.687
_cell_angle_gamma   124.333
_symmetry_Int_Tables_number   1
_cell_volume   406.706
_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  0.385  0.750  1.0
  Ca  Ca1  1  0.000  0.615  0.250  1.0
  Ca  Ca2  1  0.121  0.807  0.001  1.0
  Ca  Ca3  1  0.879  0.686  0.499  1.0
  Ca  Ca4  1  0.879  0.193  0.999  1.0
  Ca  Ca5  1  0.121  0.314  0.501  1.0
  Ca  Ca6  1  0.331  0.039  0.731  1.0
  Ca  Ca7  1  0.669  0.708  0.769  1.0
  Ca  Ca8  1  0.669  0.961  0.269  1.0
  Ca  Ca9  1  0.331  0.292  0.231  1.0
  Pt  Pt10  1  0.529  0.821  0.543  1.0
  Pt  Pt11  1  0.471  0.292  0.957  1.0
  Pt  Pt12  1  0.471  0.179  0.457  1.0
  Pt  Pt13  1  0.529  0.708  0.043  1.0
  N  N14  1  0.256  0.676  0.629  1.0
  N  N15  1  0.744  0.420  0.871  1.0
  N  N16  1  0.744  0.324  0.371  1.0
  N  N17  1  0.256  0.580  0.129  1.0
  N  N18  1  0.579  0.326  0.612  1.0
  N  N19  1  0.421  0.747  0.888  1.0
  N  N20  1  0.421  0.674  0.388  1.0
  N  N21  1  0.579  0.253  0.112  1.0
  N  N22  1  0.911  0.004  0.625  1.0
  N  N23  1  0.089  0.093  0.875  1.0
  N  N24  1  0.089  0.996  0.375  1.0
  N  N25  1  0.911  0.907  0.125  1.0
[/CIF]
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