The compound described by Ca2WN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. W(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one W(1) atom to form NCa5W octahedra that share corners with two equivalent N(2)Ca4W2 octahedra, corners with two equivalent N(1)Ca5W octahedra, edges with three equivalent N(1)Ca5W octahedra, and edges with five equivalent N(2)Ca4W2 octahedra. The corner-sharing octahedral tilt angles range from 6-22°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent W(1) atoms to form NCa4W2 octahedra that share corners with two equivalent N(2)Ca4W2 octahedra, corners with two equivalent N(1)Ca5W octahedra, edges with two equivalent N(2)Ca4W2 octahedra, and edges with five equivalent N(1)Ca5W octahedra. The corner-sharing octahedral tilt angles range from 12-22°. is represented by the CIF card [CIF]
data_Ca2WN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.063
_cell_length_b   6.063
_cell_length_c   6.586
_cell_angle_alpha   65.908
_cell_angle_beta   65.908
_cell_angle_gamma   50.206
_symmetry_Int_Tables_number   1
_cell_volume   166.071
_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  0.322  0.322  0.629  1.0
  Ca  Ca1  1  0.678  0.678  0.371  1.0
  Ca  Ca2  1  0.975  0.975  0.768  1.0
  Ca  Ca3  1  0.025  0.025  0.232  1.0
  W  W4  1  0.645  0.645  0.870  1.0
  W  W5  1  0.355  0.355  0.130  1.0
  N  N6  1  0.816  0.816  0.614  1.0
  N  N7  1  0.184  0.184  0.386  1.0
  N  N8  1  0.501  0.501  0.217  1.0
  N  N9  1  0.499  0.499  0.783  1.0
[/CIF]
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The compound described by Ca2WN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. W(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one W(1) atom to form NCa5W octahedra that share corners with two equivalent N(2)Ca4W2 octahedra, corners with two equivalent N(1)Ca5W octahedra, edges with three equivalent N(1)Ca5W octahedra, and edges with five equivalent N(2)Ca4W2 octahedra. The corner-sharing octahedral tilt angles range from 6-22°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent W(1) atoms to form NCa4W2 octahedra that share corners with two equivalent N(2)Ca4W2 octahedra, corners with two equivalent N(1)Ca5W octahedra, edges with two equivalent N(2)Ca4W2 octahedra, and edges with five equivalent N(1)Ca5W octahedra. The corner-sharing octahedral tilt angles range from 12-22°. is represented by the CIF card [CIF]
data_Ca2WN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.063
_cell_length_b   6.063
_cell_length_c   6.586
_cell_angle_alpha   65.908
_cell_angle_beta   65.908
_cell_angle_gamma   50.206
_symmetry_Int_Tables_number   1
_cell_volume   166.071
_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  0.322  0.322  0.629  1.0
  Ca  Ca1  1  0.678  0.678  0.371  1.0
  Ca  Ca2  1  0.975  0.975  0.768  1.0
  Ca  Ca3  1  0.025  0.025  0.232  1.0
  W  W4  1  0.645  0.645  0.870  1.0
  W  W5  1  0.355  0.355  0.130  1.0
  N  N6  1  0.816  0.816  0.614  1.0
  N  N7  1  0.184  0.184  0.386  1.0
  N  N8  1  0.501  0.501  0.217  1.0
  N  N9  1  0.499  0.499  0.783  1.0
[/CIF]
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