The compound described by CaWN3 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to one N(3), two equivalent N(1), and four equivalent N(2) atoms to form distorted CaN7 pentagonal bipyramids that share corners with five equivalent W(1)N5 trigonal bipyramids, edges with two equivalent Ca(1)N7 pentagonal bipyramids, edges with two equivalent W(1)N5 trigonal bipyramids, and faces with three equivalent Ca(1)N7 pentagonal bipyramids. W(1) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form distorted WN5 trigonal bipyramids that share corners with five equivalent Ca(1)N7 pentagonal bipyramids, corners with two equivalent W(1)N5 trigonal bipyramids, edges with two equivalent Ca(1)N7 pentagonal bipyramids, and edges with two equivalent W(1)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one W(1) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one W(1), and one N(2) atom. In the third N site, N(3) is bonded to one Ca(1) and three equivalent W(1) atoms to form a mixture of distorted corner and edge-sharing NCaW3 tetrahedra. is represented by the CIF file [CIF]
data_CaWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.630
_cell_length_b   5.797
_cell_length_c   7.450
_cell_angle_alpha   105.765
_cell_angle_beta   104.101
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   145.955
_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  0.590  0.291  0.180  1.0
  Ca  Ca1  1  0.410  0.709  0.820  1.0
  W  W2  1  0.157  0.875  0.314  1.0
  W  W3  1  0.843  0.125  0.686  1.0
  N  N4  1  0.130  0.556  0.260  1.0
  N  N5  1  0.870  0.444  0.740  1.0
  N  N6  1  0.966  0.056  0.931  1.0
  N  N7  1  0.308  0.979  0.616  1.0
  N  N8  1  0.034  0.944  0.069  1.0
  N  N9  1  0.692  0.021  0.384  1.0
[/CIF]
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The compound described by CaWN3 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to one N(3), two equivalent N(1), and four equivalent N(2) atoms to form distorted CaN7 pentagonal bipyramids that share corners with five equivalent W(1)N5 trigonal bipyramids, edges with two equivalent Ca(1)N7 pentagonal bipyramids, edges with two equivalent W(1)N5 trigonal bipyramids, and faces with three equivalent Ca(1)N7 pentagonal bipyramids. W(1) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form distorted WN5 trigonal bipyramids that share corners with five equivalent Ca(1)N7 pentagonal bipyramids, corners with two equivalent W(1)N5 trigonal bipyramids, edges with two equivalent Ca(1)N7 pentagonal bipyramids, and edges with two equivalent W(1)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one W(1) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one W(1), and one N(2) atom. In the third N site, N(3) is bonded to one Ca(1) and three equivalent W(1) atoms to form a mixture of distorted corner and edge-sharing NCaW3 tetrahedra. is represented by the CIF file [CIF]
data_CaWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.630
_cell_length_b   5.797
_cell_length_c   7.450
_cell_angle_alpha   105.765
_cell_angle_beta   104.101
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   145.955
_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  0.590  0.291  0.180  1.0
  Ca  Ca1  1  0.410  0.709  0.820  1.0
  W  W2  1  0.157  0.875  0.314  1.0
  W  W3  1  0.843  0.125  0.686  1.0
  N  N4  1  0.130  0.556  0.260  1.0
  N  N5  1  0.870  0.444  0.740  1.0
  N  N6  1  0.966  0.056  0.931  1.0
  N  N7  1  0.308  0.979  0.616  1.0
  N  N8  1  0.034  0.944  0.069  1.0
  N  N9  1  0.692  0.021  0.384  1.0
[/CIF]
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