The material described by Ca4VN4 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 distorted rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted CaN5 square pyramids that share corners with three equivalent Ca(4)N5 square pyramids, corners with three equivalent V(1)N4 tetrahedra, edges with two equivalent Ca(3)N5 square pyramids, edges with three equivalent Ca(4)N5 square pyramids, and  an edgeedge with one V(1)N4 tetrahedra. In the fourth Ca site, Ca(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted CaN5 square pyramids that share corners with three equivalent Ca(3)N5 square pyramids,  a cornercorner with one V(1)N4 tetrahedra, edges with two equivalent Ca(4)N5 square pyramids, edges with three equivalent Ca(3)N5 square pyramids, and edges with two equivalent V(1)N4 tetrahedra. V(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form VN4 tetrahedra that share  a cornercorner with one Ca(4)N5 square pyramid, corners with three equivalent Ca(3)N5 square pyramids,  an edgeedge with one Ca(3)N5 square pyramid, and edges with two equivalent Ca(4)N5 square pyramids. 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 V(1) atom to form a mixture of corner and edge-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles range from 15-16°. In the second N site, N(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one V(1) atom. 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 V(1) atom to form a mixture of distorted corner and edge-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles range from 15-16°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one V(1) atom. is represented by the CIF file [CIF]
data_Ca4VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.946
_cell_length_b   6.056
_cell_length_c   8.822
_cell_angle_alpha   72.888
_cell_angle_beta   80.002
_cell_angle_gamma   68.154
_symmetry_Int_Tables_number   1
_cell_volume   281.075
_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  0.787  0.575  0.175  1.0
  Ca  Ca1  1  0.213  0.425  0.825  1.0
  Ca  Ca2  1  0.739  0.219  0.972  1.0
  Ca  Ca3  1  0.261  0.781  0.028  1.0
  Ca  Ca4  1  0.734  0.478  0.576  1.0
  Ca  Ca5  1  0.266  0.522  0.424  1.0
  Ca  Ca6  1  0.228  0.962  0.616  1.0
  Ca  Ca7  1  0.772  0.038  0.384  1.0
  V  V8  1  0.719  0.848  0.754  1.0
  V  V9  1  0.281  0.152  0.246  1.0
  N  N10  1  0.960  0.720  0.612  1.0
  N  N11  1  0.040  0.280  0.388  1.0
  N  N12  1  0.882  0.819  0.922  1.0
  N  N13  1  0.118  0.181  0.078  1.0
  N  N14  1  0.524  0.647  0.802  1.0
  N  N15  1  0.476  0.353  0.198  1.0
  N  N16  1  0.468  0.837  0.352  1.0
  N  N17  1  0.532  0.163  0.648  1.0
[/CIF]
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The material described by Ca4VN4 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 distorted rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted CaN5 square pyramids that share corners with three equivalent Ca(4)N5 square pyramids, corners with three equivalent V(1)N4 tetrahedra, edges with two equivalent Ca(3)N5 square pyramids, edges with three equivalent Ca(4)N5 square pyramids, and  an edgeedge with one V(1)N4 tetrahedra. In the fourth Ca site, Ca(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted CaN5 square pyramids that share corners with three equivalent Ca(3)N5 square pyramids,  a cornercorner with one V(1)N4 tetrahedra, edges with two equivalent Ca(4)N5 square pyramids, edges with three equivalent Ca(3)N5 square pyramids, and edges with two equivalent V(1)N4 tetrahedra. V(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form VN4 tetrahedra that share  a cornercorner with one Ca(4)N5 square pyramid, corners with three equivalent Ca(3)N5 square pyramids,  an edgeedge with one Ca(3)N5 square pyramid, and edges with two equivalent Ca(4)N5 square pyramids. 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 V(1) atom to form a mixture of corner and edge-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles range from 15-16°. In the second N site, N(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one V(1) atom. 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 V(1) atom to form a mixture of distorted corner and edge-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles range from 15-16°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one V(1) atom. is represented by the CIF file [CIF]
data_Ca4VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.946
_cell_length_b   6.056
_cell_length_c   8.822
_cell_angle_alpha   72.888
_cell_angle_beta   80.002
_cell_angle_gamma   68.154
_symmetry_Int_Tables_number   1
_cell_volume   281.075
_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  0.787  0.575  0.175  1.0
  Ca  Ca1  1  0.213  0.425  0.825  1.0
  Ca  Ca2  1  0.739  0.219  0.972  1.0
  Ca  Ca3  1  0.261  0.781  0.028  1.0
  Ca  Ca4  1  0.734  0.478  0.576  1.0
  Ca  Ca5  1  0.266  0.522  0.424  1.0
  Ca  Ca6  1  0.228  0.962  0.616  1.0
  Ca  Ca7  1  0.772  0.038  0.384  1.0
  V  V8  1  0.719  0.848  0.754  1.0
  V  V9  1  0.281  0.152  0.246  1.0
  N  N10  1  0.960  0.720  0.612  1.0
  N  N11  1  0.040  0.280  0.388  1.0
  N  N12  1  0.882  0.819  0.922  1.0
  N  N13  1  0.118  0.181  0.078  1.0
  N  N14  1  0.524  0.647  0.802  1.0
  N  N15  1  0.476  0.353  0.198  1.0
  N  N16  1  0.468  0.837  0.352  1.0
  N  N17  1  0.532  0.163  0.648  1.0
[/CIF]
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