The compound described by Ca2VN3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form distorted CaN4 trigonal pyramids that share corners with three equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Ca(3)N5 square pyramid, and edges with two equivalent Ca(2)N5 square pyramids. In the second Ca site, Ca(2) is bonded to one N(4), two equivalent N(2), and two equivalent N(3) atoms to form distorted CaN5 square pyramids that share corners with two equivalent Ca(2)N5 square pyramids, edges with two equivalent Ca(3)N5 square pyramids, and edges with four equivalent Ca(1)N4 trigonal pyramids. 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 CaN5 square pyramids that share corners with two equivalent Ca(3)N5 square pyramids, edges with two equivalent Ca(2)N5 square pyramids, and edges with two equivalent Ca(1)N4 trigonal pyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded in a trigonal planar geometry to one N(4) and two equivalent N(2) atoms. In the second V site, V(2) is bonded in a trigonal planar geometry to one N(3) and two equivalent N(1) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one V(2) atom. In the second N site, N(2) is bonded in a distorted square co-planar geometry to one Ca(2), two equivalent Ca(1), and one V(1) atom. In the third N site, N(3) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one V(2) atom to form distorted corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth N site, N(4) is bonded in a square co-planar geometry to one Ca(2), two equivalent Ca(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Ca2VN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.780
_cell_length_b   6.780
_cell_length_c   5.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.597
_symmetry_Int_Tables_number   1
_cell_volume   219.595
_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  0.193  0.387  0.500  1.0
  Ca  Ca1  1  0.908  0.092  0.000  1.0
  Ca  Ca2  1  0.108  0.892  0.500  1.0
  Ca  Ca3  1  0.613  0.807  0.500  1.0
  V  V4  1  0.287  0.713  0.000  1.0
  V  V5  1  0.696  0.304  0.500  1.0
  N  N6  1  0.431  0.194  0.500  1.0
  N  N7  1  0.560  0.828  0.000  1.0
  N  N8  1  0.871  0.129  0.500  1.0
  N  N9  1  0.125  0.875  0.000  1.0
  N  N10  1  0.806  0.569  0.500  1.0
  N  N11  1  0.172  0.440  0.000  1.0
[/CIF]
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The compound described by Ca2VN3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form distorted CaN4 trigonal pyramids that share corners with three equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Ca(3)N5 square pyramid, and edges with two equivalent Ca(2)N5 square pyramids. In the second Ca site, Ca(2) is bonded to one N(4), two equivalent N(2), and two equivalent N(3) atoms to form distorted CaN5 square pyramids that share corners with two equivalent Ca(2)N5 square pyramids, edges with two equivalent Ca(3)N5 square pyramids, and edges with four equivalent Ca(1)N4 trigonal pyramids. 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 CaN5 square pyramids that share corners with two equivalent Ca(3)N5 square pyramids, edges with two equivalent Ca(2)N5 square pyramids, and edges with two equivalent Ca(1)N4 trigonal pyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded in a trigonal planar geometry to one N(4) and two equivalent N(2) atoms. In the second V site, V(2) is bonded in a trigonal planar geometry to one N(3) and two equivalent N(1) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one V(2) atom. In the second N site, N(2) is bonded in a distorted square co-planar geometry to one Ca(2), two equivalent Ca(1), and one V(1) atom. In the third N site, N(3) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one V(2) atom to form distorted corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth N site, N(4) is bonded in a square co-planar geometry to one Ca(2), two equivalent Ca(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Ca2VN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.780
_cell_length_b   6.780
_cell_length_c   5.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.597
_symmetry_Int_Tables_number   1
_cell_volume   219.595
_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  0.193  0.387  0.500  1.0
  Ca  Ca1  1  0.908  0.092  0.000  1.0
  Ca  Ca2  1  0.108  0.892  0.500  1.0
  Ca  Ca3  1  0.613  0.807  0.500  1.0
  V  V4  1  0.287  0.713  0.000  1.0
  V  V5  1  0.696  0.304  0.500  1.0
  N  N6  1  0.431  0.194  0.500  1.0
  N  N7  1  0.560  0.828  0.000  1.0
  N  N8  1  0.871  0.129  0.500  1.0
  N  N9  1  0.125  0.875  0.000  1.0
  N  N10  1  0.806  0.569  0.500  1.0
  N  N11  1  0.172  0.440  0.000  1.0
[/CIF]
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