The material described by Ca2BiN3 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 5-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Bi(1) atoms to form distorted NCa4Bi2 octahedra that share corners with six equivalent N(2)Ca5Bi octahedra, faces with two equivalent N(3)Ca4Bi2 octahedra, and faces with two equivalent N(2)Ca5Bi octahedra. The corner-sharing octahedral tilt angles range from 37-58°. 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 Bi(1) atom. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Bi(1) atom to form distorted NCa5Bi octahedra that share corners with two equivalent N(2)Ca5Bi octahedra, corners with six equivalent N(3)Ca4Bi2 octahedra, edges with three equivalent N(2)Ca5Bi octahedra, and faces with two equivalent N(3)Ca4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 18-58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.572
_cell_length_b   11.717
_cell_length_c   11.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   26.937
_symmetry_Int_Tables_number   1
_cell_volume   407.195
_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  0.000  0.475  0.647  1.0
  Ca  Ca1  1  0.000  0.525  0.353  1.0
  Ca  Ca2  1  0.000  0.025  0.147  1.0
  Ca  Ca3  1  0.000  0.975  0.853  1.0
  Ca  Ca4  1  0.000  0.125  0.582  1.0
  Ca  Ca5  1  0.000  0.875  0.418  1.0
  Ca  Ca6  1  0.000  0.375  0.082  1.0
  Ca  Ca7  1  0.000  0.625  0.918  1.0
  Bi  Bi8  1  0.000  0.255  0.847  1.0
  Bi  Bi9  1  0.000  0.745  0.153  1.0
  Bi  Bi10  1  0.000  0.245  0.347  1.0
  Bi  Bi11  1  0.000  0.755  0.653  1.0
  N  N12  1  0.000  0.152  0.995  1.0
  N  N13  1  0.000  0.848  0.005  1.0
  N  N14  1  0.000  0.348  0.495  1.0
  N  N15  1  0.000  0.652  0.505  1.0
  N  N16  1  0.000  0.435  0.856  1.0
  N  N17  1  0.000  0.565  0.144  1.0
  N  N18  1  0.000  0.065  0.356  1.0
  N  N19  1  0.000  0.935  0.644  1.0
  N  N20  1  0.500  0.411  0.750  1.0
  N  N21  1  0.500  0.089  0.250  1.0
  N  N22  1  0.500  0.589  0.250  1.0
  N  N23  1  0.500  0.911  0.750  1.0
[/CIF]
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The material described by Ca2BiN3 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 5-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Bi(1) atoms to form distorted NCa4Bi2 octahedra that share corners with six equivalent N(2)Ca5Bi octahedra, faces with two equivalent N(3)Ca4Bi2 octahedra, and faces with two equivalent N(2)Ca5Bi octahedra. The corner-sharing octahedral tilt angles range from 37-58°. 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 Bi(1) atom. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Bi(1) atom to form distorted NCa5Bi octahedra that share corners with two equivalent N(2)Ca5Bi octahedra, corners with six equivalent N(3)Ca4Bi2 octahedra, edges with three equivalent N(2)Ca5Bi octahedra, and faces with two equivalent N(3)Ca4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 18-58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.572
_cell_length_b   11.717
_cell_length_c   11.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   26.937
_symmetry_Int_Tables_number   1
_cell_volume   407.195
_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  0.000  0.475  0.647  1.0
  Ca  Ca1  1  0.000  0.525  0.353  1.0
  Ca  Ca2  1  0.000  0.025  0.147  1.0
  Ca  Ca3  1  0.000  0.975  0.853  1.0
  Ca  Ca4  1  0.000  0.125  0.582  1.0
  Ca  Ca5  1  0.000  0.875  0.418  1.0
  Ca  Ca6  1  0.000  0.375  0.082  1.0
  Ca  Ca7  1  0.000  0.625  0.918  1.0
  Bi  Bi8  1  0.000  0.255  0.847  1.0
  Bi  Bi9  1  0.000  0.745  0.153  1.0
  Bi  Bi10  1  0.000  0.245  0.347  1.0
  Bi  Bi11  1  0.000  0.755  0.653  1.0
  N  N12  1  0.000  0.152  0.995  1.0
  N  N13  1  0.000  0.848  0.005  1.0
  N  N14  1  0.000  0.348  0.495  1.0
  N  N15  1  0.000  0.652  0.505  1.0
  N  N16  1  0.000  0.435  0.856  1.0
  N  N17  1  0.000  0.565  0.144  1.0
  N  N18  1  0.000  0.065  0.356  1.0
  N  N19  1  0.000  0.935  0.644  1.0
  N  N20  1  0.500  0.411  0.750  1.0
  N  N21  1  0.500  0.089  0.250  1.0
  N  N22  1  0.500  0.589  0.250  1.0
  N  N23  1  0.500  0.911  0.750  1.0
[/CIF]
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