The crystal structure described by Ca2SbN3 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 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. Sb(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing SbN4 tetrahedra. There are four 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(2), and two equivalent Sb(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Sb(1) atoms to form a mixture of distorted corner and edge-sharing NCa4Sb2 octahedra. In the third N site, N(2) is bonded in a distorted see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Sb(1) atom. In the fourth N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Sb(1) atom to form distorted NCa4Sb trigonal bipyramids that share corners with three equivalent N(1)Ca4Sb2 octahedra,  an edgeedge with one N(1)Ca4Sb2 octahedra, and edges with two equivalent N(3)Ca4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-71°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2SbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.264
_cell_length_b   11.073
_cell_length_c   12.220
_cell_angle_alpha   90.000
_cell_angle_beta   91.823
_cell_angle_gamma   152.102
_symmetry_Int_Tables_number   1
_cell_volume   395.690
_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  0.475  0.036  0.866  1.0
  Ca  Ca1  1  0.525  0.561  0.634  1.0
  Ca  Ca2  1  0.525  0.964  0.134  1.0
  Ca  Ca3  1  0.475  0.439  0.366  1.0
  Ca  Ca4  1  0.558  0.902  0.577  1.0
  Ca  Ca5  1  0.442  0.344  0.923  1.0
  Ca  Ca6  1  0.442  0.098  0.423  1.0
  Ca  Ca7  1  0.558  0.656  0.077  1.0
  Sb  Sb8  1  0.531  0.260  0.656  1.0
  Sb  Sb9  1  0.469  0.728  0.844  1.0
  Sb  Sb10  1  0.469  0.740  0.344  1.0
  Sb  Sb11  1  0.531  0.272  0.156  1.0
  N  N12  1  0.000  0.595  0.750  1.0
  N  N13  1  0.000  0.405  0.250  1.0
  N  N14  1  0.700  0.178  0.616  1.0
  N  N15  1  0.300  0.477  0.884  1.0
  N  N16  1  0.300  0.822  0.384  1.0
  N  N17  1  0.700  0.523  0.116  1.0
  N  N18  1  0.371  0.077  0.035  1.0
  N  N19  1  0.629  0.706  0.465  1.0
  N  N20  1  0.629  0.923  0.965  1.0
  N  N21  1  0.371  0.294  0.535  1.0
  N  N22  1  0.000  0.958  0.750  1.0
  N  N23  1  0.000  0.042  0.250  1.0
[/CIF]
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The crystal structure described by Ca2SbN3 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 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. Sb(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing SbN4 tetrahedra. There are four 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(2), and two equivalent Sb(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Sb(1) atoms to form a mixture of distorted corner and edge-sharing NCa4Sb2 octahedra. In the third N site, N(2) is bonded in a distorted see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Sb(1) atom. In the fourth N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Sb(1) atom to form distorted NCa4Sb trigonal bipyramids that share corners with three equivalent N(1)Ca4Sb2 octahedra,  an edgeedge with one N(1)Ca4Sb2 octahedra, and edges with two equivalent N(3)Ca4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-71°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2SbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.264
_cell_length_b   11.073
_cell_length_c   12.220
_cell_angle_alpha   90.000
_cell_angle_beta   91.823
_cell_angle_gamma   152.102
_symmetry_Int_Tables_number   1
_cell_volume   395.690
_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  0.475  0.036  0.866  1.0
  Ca  Ca1  1  0.525  0.561  0.634  1.0
  Ca  Ca2  1  0.525  0.964  0.134  1.0
  Ca  Ca3  1  0.475  0.439  0.366  1.0
  Ca  Ca4  1  0.558  0.902  0.577  1.0
  Ca  Ca5  1  0.442  0.344  0.923  1.0
  Ca  Ca6  1  0.442  0.098  0.423  1.0
  Ca  Ca7  1  0.558  0.656  0.077  1.0
  Sb  Sb8  1  0.531  0.260  0.656  1.0
  Sb  Sb9  1  0.469  0.728  0.844  1.0
  Sb  Sb10  1  0.469  0.740  0.344  1.0
  Sb  Sb11  1  0.531  0.272  0.156  1.0
  N  N12  1  0.000  0.595  0.750  1.0
  N  N13  1  0.000  0.405  0.250  1.0
  N  N14  1  0.700  0.178  0.616  1.0
  N  N15  1  0.300  0.477  0.884  1.0
  N  N16  1  0.300  0.822  0.384  1.0
  N  N17  1  0.700  0.523  0.116  1.0
  N  N18  1  0.371  0.077  0.035  1.0
  N  N19  1  0.629  0.706  0.465  1.0
  N  N20  1  0.629  0.923  0.965  1.0
  N  N21  1  0.371  0.294  0.535  1.0
  N  N22  1  0.000  0.958  0.750  1.0
  N  N23  1  0.000  0.042  0.250  1.0
[/CIF]
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