The compound described by Ca3(WN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. W(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing WN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(2), four equivalent Ca(1), and two equivalent W(1) atoms. 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 a mixture of distorted corner and edge-sharing NCa4W2 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(WN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.009
_cell_length_b   8.602
_cell_length_c   5.621
_cell_angle_alpha   90.000
_cell_angle_beta   89.895
_cell_angle_gamma   127.853
_symmetry_Int_Tables_number   1
_cell_volume   267.592
_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  0.228  0.986  0.028  1.0
  Ca  Ca1  1  0.772  0.758  0.472  1.0
  Ca  Ca2  1  0.772  0.014  0.972  1.0
  Ca  Ca3  1  0.228  0.242  0.528  1.0
  Ca  Ca4  1  0.000  0.606  0.750  1.0
  Ca  Ca5  1  0.000  0.394  0.250  1.0
  W  W6  1  0.605  0.175  0.600  1.0
  W  W7  1  0.395  0.570  0.900  1.0
  W  W8  1  0.395  0.825  0.400  1.0
  W  W9  1  0.605  0.430  0.100  1.0
  N  N10  1  0.245  0.958  0.499  1.0
  N  N11  1  0.755  0.713  0.001  1.0
  N  N12  1  0.755  0.042  0.501  1.0
  N  N13  1  0.245  0.287  0.999  1.0
  N  N14  1  0.682  0.265  0.931  1.0
  N  N15  1  0.318  0.584  0.569  1.0
  N  N16  1  0.318  0.735  0.069  1.0
  N  N17  1  0.682  0.416  0.431  1.0
[/CIF]
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The compound described by Ca3(WN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. W(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing WN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(2), four equivalent Ca(1), and two equivalent W(1) atoms. 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 a mixture of distorted corner and edge-sharing NCa4W2 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(WN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.009
_cell_length_b   8.602
_cell_length_c   5.621
_cell_angle_alpha   90.000
_cell_angle_beta   89.895
_cell_angle_gamma   127.853
_symmetry_Int_Tables_number   1
_cell_volume   267.592
_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  0.228  0.986  0.028  1.0
  Ca  Ca1  1  0.772  0.758  0.472  1.0
  Ca  Ca2  1  0.772  0.014  0.972  1.0
  Ca  Ca3  1  0.228  0.242  0.528  1.0
  Ca  Ca4  1  0.000  0.606  0.750  1.0
  Ca  Ca5  1  0.000  0.394  0.250  1.0
  W  W6  1  0.605  0.175  0.600  1.0
  W  W7  1  0.395  0.570  0.900  1.0
  W  W8  1  0.395  0.825  0.400  1.0
  W  W9  1  0.605  0.430  0.100  1.0
  N  N10  1  0.245  0.958  0.499  1.0
  N  N11  1  0.755  0.713  0.001  1.0
  N  N12  1  0.755  0.042  0.501  1.0
  N  N13  1  0.245  0.287  0.999  1.0
  N  N14  1  0.682  0.265  0.931  1.0
  N  N15  1  0.318  0.584  0.569  1.0
  N  N16  1  0.318  0.735  0.069  1.0
  N  N17  1  0.682  0.416  0.431  1.0
[/CIF]
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