The material structure described by Ca7(VN3)3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), one N(3), one N(4), one N(6), and two equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with two equivalent Ca(3)N6 octahedra,  a cornercorner with one Ca(4)N5 square pyramid,  a cornercorner with one V(2)N4 tetrahedra, corners with two equivalent V(3)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(2)N6 octahedra, edges with three equivalent Ca(3)N6 octahedra,  an edgeedge with one Ca(4)N5 square pyramid,  an edgeedge with one V(2)N4 tetrahedra, and  an edgeedge with one V(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-44°. In the second Ca site, Ca(2) is bonded to one N(5), one N(6), two equivalent N(1), and two equivalent N(3) atoms to form distorted CaN6 octahedra that share corners with two equivalent Ca(1)N6 octahedra, corners with two equivalent Ca(3)N6 octahedra,  a cornercorner with one Ca(4)N5 square pyramid,  a cornercorner with one V(2)N4 tetrahedra,  a cornercorner with one V(3)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(3)N6 octahedra, edges with three equivalent Ca(2)N6 octahedra,  an edgeedge with one Ca(4)N5 square pyramid, and  an edgeedge with one V(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-44°. In the third Ca site, Ca(3) is bonded to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with two equivalent Ca(1)N6 octahedra, corners with two equivalent Ca(2)N6 octahedra, corners with two equivalent Ca(4)N5 square pyramids,  a cornercorner with one V(3)N4 tetrahedra, corners with two equivalent V(2)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, edges with two equivalent Ca(3)N6 octahedra, edges with three equivalent Ca(1)N6 octahedra,  an edgeedge with one Ca(4)N5 square pyramid, and  an edgeedge with one V(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-38°. In the fourth Ca site, Ca(4) is bonded to one N(5), two equivalent N(1), and two equivalent N(2) atoms to form distorted CaN5 square pyramids that share corners with two equivalent Ca(1)N6 octahedra, corners with two equivalent Ca(2)N6 octahedra, corners with four equivalent Ca(3)N6 octahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(2)N6 octahedra, edges with two equivalent Ca(3)N6 octahedra, and  an edgeedge with one V(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-82°. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one N(5), two equivalent N(1), and two equivalent N(3) atoms. In the second V site, V(2) is bonded to one N(4), one N(6), and two equivalent N(3) atoms to form VN4 tetrahedra that share corners with two equivalent Ca(1)N6 octahedra, corners with two equivalent Ca(2)N6 octahedra, corners with four equivalent Ca(3)N6 octahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(2)N6 octahedra, and  an edgeedge with one V(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-89°. In the third V site, V(3) is bonded to one N(4), one N(6), and two equivalent N(2) atoms to form VN4 tetrahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with two equivalent Ca(3)N6 octahedra, corners with four equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(3)N6 octahedra,  an edgeedge with one Ca(4)N5 square pyramid, and  an edgeedge with one V(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-84°. There are six inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), one V(2), and one V(3) atom. In the second N site, N(5) is bonded to one Ca(4), two equivalent Ca(2), two equivalent Ca(3), 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 10-13°. In the third N site, N(6) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one V(2), and one V(3) atom. In the fourth N site, N(1) 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 13-19°. In the fifth N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(3), and one V(3) atom to form a mixture of distorted corner and edge-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles range from 10-19°. In the sixth N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_Ca7(VN3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   9.998
_cell_length_c   9.031
_cell_angle_alpha   90.000
_cell_angle_beta   91.500
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.601
_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  0.069  0.416  0.170  1.0
  Ca  Ca1  1  0.931  0.916  0.830  1.0
  Ca  Ca2  1  0.931  0.584  0.830  1.0
  Ca  Ca3  1  0.069  0.084  0.170  1.0
  Ca  Ca4  1  0.248  0.920  0.512  1.0
  Ca  Ca5  1  0.752  0.420  0.488  1.0
  Ca  Ca6  1  0.752  0.080  0.488  1.0
  Ca  Ca7  1  0.248  0.580  0.512  1.0
  Ca  Ca8  1  0.578  0.931  0.162  1.0
  Ca  Ca9  1  0.422  0.431  0.838  1.0
  Ca  Ca10  1  0.422  0.069  0.838  1.0
  Ca  Ca11  1  0.578  0.569  0.162  1.0
  Ca  Ca12  1  0.910  0.250  0.794  1.0
  Ca  Ca13  1  0.090  0.750  0.206  1.0
  V  V14  1  0.281  0.250  0.571  1.0
  V  V15  1  0.719  0.750  0.429  1.0
  V  V16  1  0.453  0.250  0.281  1.0
  V  V17  1  0.547  0.750  0.719  1.0
  V  V18  1  0.673  0.250  0.064  1.0
  V  V19  1  0.327  0.750  0.936  1.0
  N  N20  1  0.125  0.393  0.654  1.0
  N  N21  1  0.875  0.893  0.346  1.0
  N  N22  1  0.875  0.607  0.346  1.0
  N  N23  1  0.125  0.107  0.654  1.0
  N  N24  1  0.231  0.904  0.022  1.0
  N  N25  1  0.769  0.404  0.978  1.0
  N  N26  1  0.769  0.096  0.978  1.0
  N  N27  1  0.231  0.596  0.022  1.0
  N  N28  1  0.363  0.395  0.377  1.0
  N  N29  1  0.637  0.895  0.623  1.0
  N  N30  1  0.637  0.605  0.623  1.0
  N  N31  1  0.363  0.105  0.377  1.0
  N  N32  1  0.355  0.250  0.071  1.0
  N  N33  1  0.645  0.750  0.929  1.0
  N  N34  1  0.542  0.250  0.665  1.0
  N  N35  1  0.458  0.750  0.335  1.0
  N  N36  1  0.774  0.250  0.269  1.0
  N  N37  1  0.226  0.750  0.731  1.0
[/CIF]
.
The material structure described by Ca7(VN3)3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), one N(3), one N(4), one N(6), and two equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with two equivalent Ca(3)N6 octahedra,  a cornercorner with one Ca(4)N5 square pyramid,  a cornercorner with one V(2)N4 tetrahedra, corners with two equivalent V(3)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(2)N6 octahedra, edges with three equivalent Ca(3)N6 octahedra,  an edgeedge with one Ca(4)N5 square pyramid,  an edgeedge with one V(2)N4 tetrahedra, and  an edgeedge with one V(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-44°. In the second Ca site, Ca(2) is bonded to one N(5), one N(6), two equivalent N(1), and two equivalent N(3) atoms to form distorted CaN6 octahedra that share corners with two equivalent Ca(1)N6 octahedra, corners with two equivalent Ca(3)N6 octahedra,  a cornercorner with one Ca(4)N5 square pyramid,  a cornercorner with one V(2)N4 tetrahedra,  a cornercorner with one V(3)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(3)N6 octahedra, edges with three equivalent Ca(2)N6 octahedra,  an edgeedge with one Ca(4)N5 square pyramid, and  an edgeedge with one V(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-44°. In the third Ca site, Ca(3) is bonded to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with two equivalent Ca(1)N6 octahedra, corners with two equivalent Ca(2)N6 octahedra, corners with two equivalent Ca(4)N5 square pyramids,  a cornercorner with one V(3)N4 tetrahedra, corners with two equivalent V(2)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, edges with two equivalent Ca(3)N6 octahedra, edges with three equivalent Ca(1)N6 octahedra,  an edgeedge with one Ca(4)N5 square pyramid, and  an edgeedge with one V(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-38°. In the fourth Ca site, Ca(4) is bonded to one N(5), two equivalent N(1), and two equivalent N(2) atoms to form distorted CaN5 square pyramids that share corners with two equivalent Ca(1)N6 octahedra, corners with two equivalent Ca(2)N6 octahedra, corners with four equivalent Ca(3)N6 octahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(2)N6 octahedra, edges with two equivalent Ca(3)N6 octahedra, and  an edgeedge with one V(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-82°. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one N(5), two equivalent N(1), and two equivalent N(3) atoms. In the second V site, V(2) is bonded to one N(4), one N(6), and two equivalent N(3) atoms to form VN4 tetrahedra that share corners with two equivalent Ca(1)N6 octahedra, corners with two equivalent Ca(2)N6 octahedra, corners with four equivalent Ca(3)N6 octahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(2)N6 octahedra, and  an edgeedge with one V(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-89°. In the third V site, V(3) is bonded to one N(4), one N(6), and two equivalent N(2) atoms to form VN4 tetrahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with two equivalent Ca(3)N6 octahedra, corners with four equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(1)N6 octahedra, edges with two equivalent Ca(3)N6 octahedra,  an edgeedge with one Ca(4)N5 square pyramid, and  an edgeedge with one V(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-84°. There are six inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), one V(2), and one V(3) atom. In the second N site, N(5) is bonded to one Ca(4), two equivalent Ca(2), two equivalent Ca(3), 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 10-13°. In the third N site, N(6) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one V(2), and one V(3) atom. In the fourth N site, N(1) 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 13-19°. In the fifth N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(3), and one V(3) atom to form a mixture of distorted corner and edge-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles range from 10-19°. In the sixth N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_Ca7(VN3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   9.998
_cell_length_c   9.031
_cell_angle_alpha   90.000
_cell_angle_beta   91.500
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.601
_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  0.069  0.416  0.170  1.0
  Ca  Ca1  1  0.931  0.916  0.830  1.0
  Ca  Ca2  1  0.931  0.584  0.830  1.0
  Ca  Ca3  1  0.069  0.084  0.170  1.0
  Ca  Ca4  1  0.248  0.920  0.512  1.0
  Ca  Ca5  1  0.752  0.420  0.488  1.0
  Ca  Ca6  1  0.752  0.080  0.488  1.0
  Ca  Ca7  1  0.248  0.580  0.512  1.0
  Ca  Ca8  1  0.578  0.931  0.162  1.0
  Ca  Ca9  1  0.422  0.431  0.838  1.0
  Ca  Ca10  1  0.422  0.069  0.838  1.0
  Ca  Ca11  1  0.578  0.569  0.162  1.0
  Ca  Ca12  1  0.910  0.250  0.794  1.0
  Ca  Ca13  1  0.090  0.750  0.206  1.0
  V  V14  1  0.281  0.250  0.571  1.0
  V  V15  1  0.719  0.750  0.429  1.0
  V  V16  1  0.453  0.250  0.281  1.0
  V  V17  1  0.547  0.750  0.719  1.0
  V  V18  1  0.673  0.250  0.064  1.0
  V  V19  1  0.327  0.750  0.936  1.0
  N  N20  1  0.125  0.393  0.654  1.0
  N  N21  1  0.875  0.893  0.346  1.0
  N  N22  1  0.875  0.607  0.346  1.0
  N  N23  1  0.125  0.107  0.654  1.0
  N  N24  1  0.231  0.904  0.022  1.0
  N  N25  1  0.769  0.404  0.978  1.0
  N  N26  1  0.769  0.096  0.978  1.0
  N  N27  1  0.231  0.596  0.022  1.0
  N  N28  1  0.363  0.395  0.377  1.0
  N  N29  1  0.637  0.895  0.623  1.0
  N  N30  1  0.637  0.605  0.623  1.0
  N  N31  1  0.363  0.105  0.377  1.0
  N  N32  1  0.355  0.250  0.071  1.0
  N  N33  1  0.645  0.750  0.929  1.0
  N  N34  1  0.542  0.250  0.665  1.0
  N  N35  1  0.458  0.750  0.335  1.0
  N  N36  1  0.774  0.250  0.269  1.0
  N  N37  1  0.226  0.750  0.731  1.0
[/CIF]
.