The compound described by Ca2NbN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. Nb(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form corner-sharing NbN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Nb(1) atoms. In the second N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one Nb(1) atom. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing NCa5Nb octahedra. The corner-sharing octahedral tilt angles are 20°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.284
_cell_length_b   6.284
_cell_length_c   11.634
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.810
_symmetry_Int_Tables_number   1
_cell_volume   377.205
_cell_formula_units_Z   4
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  0.535  0.465  0.649  1.0
  Ca  Ca1  1  0.465  0.535  0.351  1.0
  Ca  Ca2  1  0.965  0.035  0.149  1.0
  Ca  Ca3  1  0.035  0.965  0.851  1.0
  Ca  Ca4  1  0.873  0.127  0.579  1.0
  Ca  Ca5  1  0.127  0.873  0.421  1.0
  Ca  Ca6  1  0.627  0.373  0.079  1.0
  Ca  Ca7  1  0.373  0.627  0.921  1.0
  Nb  Nb8  1  0.754  0.246  0.842  1.0
  Nb  Nb9  1  0.246  0.754  0.158  1.0
  Nb  Nb10  1  0.746  0.254  0.342  1.0
  Nb  Nb11  1  0.254  0.746  0.658  1.0
  N  N12  1  0.841  0.159  0.982  1.0
  N  N13  1  0.159  0.841  0.018  1.0
  N  N14  1  0.659  0.341  0.482  1.0
  N  N15  1  0.341  0.659  0.518  1.0
  N  N16  1  0.580  0.420  0.863  1.0
  N  N17  1  0.420  0.580  0.137  1.0
  N  N18  1  0.920  0.080  0.363  1.0
  N  N19  1  0.080  0.920  0.637  1.0
  N  N20  1  0.577  0.923  0.750  1.0
  N  N21  1  0.923  0.577  0.250  1.0
  N  N22  1  0.423  0.077  0.250  1.0
  N  N23  1  0.077  0.423  0.750  1.0
[/CIF]
.
The compound described by Ca2NbN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. Nb(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form corner-sharing NbN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Nb(1) atoms. In the second N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one Nb(1) atom. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing NCa5Nb octahedra. The corner-sharing octahedral tilt angles are 20°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.284
_cell_length_b   6.284
_cell_length_c   11.634
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.810
_symmetry_Int_Tables_number   1
_cell_volume   377.205
_cell_formula_units_Z   4
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  0.535  0.465  0.649  1.0
  Ca  Ca1  1  0.465  0.535  0.351  1.0
  Ca  Ca2  1  0.965  0.035  0.149  1.0
  Ca  Ca3  1  0.035  0.965  0.851  1.0
  Ca  Ca4  1  0.873  0.127  0.579  1.0
  Ca  Ca5  1  0.127  0.873  0.421  1.0
  Ca  Ca6  1  0.627  0.373  0.079  1.0
  Ca  Ca7  1  0.373  0.627  0.921  1.0
  Nb  Nb8  1  0.754  0.246  0.842  1.0
  Nb  Nb9  1  0.246  0.754  0.158  1.0
  Nb  Nb10  1  0.746  0.254  0.342  1.0
  Nb  Nb11  1  0.254  0.746  0.658  1.0
  N  N12  1  0.841  0.159  0.982  1.0
  N  N13  1  0.159  0.841  0.018  1.0
  N  N14  1  0.659  0.341  0.482  1.0
  N  N15  1  0.341  0.659  0.518  1.0
  N  N16  1  0.580  0.420  0.863  1.0
  N  N17  1  0.420  0.580  0.137  1.0
  N  N18  1  0.920  0.080  0.363  1.0
  N  N19  1  0.080  0.920  0.637  1.0
  N  N20  1  0.577  0.923  0.750  1.0
  N  N21  1  0.923  0.577  0.250  1.0
  N  N22  1  0.423  0.077  0.250  1.0
  N  N23  1  0.077  0.423  0.750  1.0
[/CIF]
.