The crystal structure described by Ca3B2N4 crystallizes in the orthorhombic Pnnm space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), one N(4), two equivalent N(1), and two equivalent N(3) atoms to form face-sharing CaN6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form a mixture of distorted corner and face-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(2), one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to two equivalent N(4) and four equivalent N(1) atoms. In the fifth Ca site, Ca(5) is bonded to two equivalent N(2) and four equivalent N(3) atoms to form a mixture of distorted corner and face-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one N(1) and one N(3) atom. In the second B site, B(2) is bonded in a linear geometry to one N(2) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(5), two equivalent Ca(3), and one B(1) atom. In the second N site, N(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), two equivalent Ca(3), and one B(2) atom. In the third N site, N(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), two equivalent Ca(3), and one B(1) atom. In the fourth N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(5), two equivalent Ca(3), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.398
_cell_length_b   10.281
_cell_length_c   10.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   797.979
_cell_formula_units_Z   6
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  0.251  0.000  0.241  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.749  0.000  0.759  1.0
  Ca  Ca3  1  0.996  0.747  0.260  1.0
  Ca  Ca4  1  0.500  0.000  0.500  1.0
  Ca  Ca5  1  0.504  0.753  0.760  1.0
  Ca  Ca6  1  0.496  0.753  0.240  1.0
  Ca  Ca7  1  0.000  0.000  0.000  1.0
  Ca  Ca8  1  0.751  0.500  0.259  1.0
  Ca  Ca9  1  0.500  0.500  0.500  1.0
  Ca  Ca10  1  0.004  0.747  0.740  1.0
  Ca  Ca11  1  0.249  0.500  0.741  1.0
  Ca  Ca12  1  0.496  0.247  0.240  1.0
  Ca  Ca13  1  0.000  0.500  0.000  1.0
  Ca  Ca14  1  0.004  0.253  0.740  1.0
  Ca  Ca15  1  0.996  0.253  0.260  1.0
  Ca  Ca16  1  0.500  0.500  0.000  1.0
  Ca  Ca17  1  0.504  0.247  0.760  1.0
  B  B18  1  0.261  0.756  0.504  1.0
  B  B19  1  0.745  0.000  0.260  1.0
  B  B20  1  0.739  0.756  0.496  1.0
  B  B21  1  0.761  0.744  0.996  1.0
  B  B22  1  0.255  0.000  0.740  1.0
  B  B23  1  0.239  0.744  0.004  1.0
  B  B24  1  0.739  0.244  0.496  1.0
  B  B25  1  0.245  0.500  0.240  1.0
  B  B26  1  0.261  0.244  0.504  1.0
  B  B27  1  0.239  0.256  0.004  1.0
  B  B28  1  0.755  0.500  0.760  1.0
  B  B29  1  0.761  0.256  0.996  1.0
  N  N30  1  0.235  0.840  0.408  1.0
  N  N31  1  0.926  0.000  0.252  1.0
  N  N32  1  0.789  0.824  0.897  1.0
  N  N33  1  0.435  0.000  0.727  1.0
  N  N34  1  0.765  0.840  0.592  1.0
  N  N35  1  0.711  0.676  0.397  1.0
  N  N36  1  0.211  0.824  0.103  1.0
  N  N37  1  0.265  0.660  0.908  1.0
  N  N38  1  0.289  0.676  0.603  1.0
  N  N39  1  0.426  0.500  0.248  1.0
  N  N40  1  0.711  0.324  0.397  1.0
  N  N41  1  0.065  0.500  0.227  1.0
  N  N42  1  0.735  0.660  0.092  1.0
  N  N43  1  0.265  0.340  0.908  1.0
  N  N44  1  0.935  0.500  0.773  1.0
  N  N45  1  0.289  0.324  0.603  1.0
  N  N46  1  0.235  0.160  0.408  1.0
  N  N47  1  0.574  0.500  0.752  1.0
  N  N48  1  0.735  0.340  0.092  1.0
  N  N49  1  0.789  0.176  0.897  1.0
  N  N50  1  0.765  0.160  0.592  1.0
  N  N51  1  0.565  0.000  0.273  1.0
  N  N52  1  0.211  0.176  0.103  1.0
  N  N53  1  0.074  0.000  0.748  1.0
[/CIF]
.
The crystal structure described by Ca3B2N4 crystallizes in the orthorhombic Pnnm space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), one N(4), two equivalent N(1), and two equivalent N(3) atoms to form face-sharing CaN6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form a mixture of distorted corner and face-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(2), one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to two equivalent N(4) and four equivalent N(1) atoms. In the fifth Ca site, Ca(5) is bonded to two equivalent N(2) and four equivalent N(3) atoms to form a mixture of distorted corner and face-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one N(1) and one N(3) atom. In the second B site, B(2) is bonded in a linear geometry to one N(2) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(5), two equivalent Ca(3), and one B(1) atom. In the second N site, N(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), two equivalent Ca(3), and one B(2) atom. In the third N site, N(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), two equivalent Ca(3), and one B(1) atom. In the fourth N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(5), two equivalent Ca(3), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.398
_cell_length_b   10.281
_cell_length_c   10.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   797.979
_cell_formula_units_Z   6
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  0.251  0.000  0.241  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.749  0.000  0.759  1.0
  Ca  Ca3  1  0.996  0.747  0.260  1.0
  Ca  Ca4  1  0.500  0.000  0.500  1.0
  Ca  Ca5  1  0.504  0.753  0.760  1.0
  Ca  Ca6  1  0.496  0.753  0.240  1.0
  Ca  Ca7  1  0.000  0.000  0.000  1.0
  Ca  Ca8  1  0.751  0.500  0.259  1.0
  Ca  Ca9  1  0.500  0.500  0.500  1.0
  Ca  Ca10  1  0.004  0.747  0.740  1.0
  Ca  Ca11  1  0.249  0.500  0.741  1.0
  Ca  Ca12  1  0.496  0.247  0.240  1.0
  Ca  Ca13  1  0.000  0.500  0.000  1.0
  Ca  Ca14  1  0.004  0.253  0.740  1.0
  Ca  Ca15  1  0.996  0.253  0.260  1.0
  Ca  Ca16  1  0.500  0.500  0.000  1.0
  Ca  Ca17  1  0.504  0.247  0.760  1.0
  B  B18  1  0.261  0.756  0.504  1.0
  B  B19  1  0.745  0.000  0.260  1.0
  B  B20  1  0.739  0.756  0.496  1.0
  B  B21  1  0.761  0.744  0.996  1.0
  B  B22  1  0.255  0.000  0.740  1.0
  B  B23  1  0.239  0.744  0.004  1.0
  B  B24  1  0.739  0.244  0.496  1.0
  B  B25  1  0.245  0.500  0.240  1.0
  B  B26  1  0.261  0.244  0.504  1.0
  B  B27  1  0.239  0.256  0.004  1.0
  B  B28  1  0.755  0.500  0.760  1.0
  B  B29  1  0.761  0.256  0.996  1.0
  N  N30  1  0.235  0.840  0.408  1.0
  N  N31  1  0.926  0.000  0.252  1.0
  N  N32  1  0.789  0.824  0.897  1.0
  N  N33  1  0.435  0.000  0.727  1.0
  N  N34  1  0.765  0.840  0.592  1.0
  N  N35  1  0.711  0.676  0.397  1.0
  N  N36  1  0.211  0.824  0.103  1.0
  N  N37  1  0.265  0.660  0.908  1.0
  N  N38  1  0.289  0.676  0.603  1.0
  N  N39  1  0.426  0.500  0.248  1.0
  N  N40  1  0.711  0.324  0.397  1.0
  N  N41  1  0.065  0.500  0.227  1.0
  N  N42  1  0.735  0.660  0.092  1.0
  N  N43  1  0.265  0.340  0.908  1.0
  N  N44  1  0.935  0.500  0.773  1.0
  N  N45  1  0.289  0.324  0.603  1.0
  N  N46  1  0.235  0.160  0.408  1.0
  N  N47  1  0.574  0.500  0.752  1.0
  N  N48  1  0.735  0.340  0.092  1.0
  N  N49  1  0.789  0.176  0.897  1.0
  N  N50  1  0.765  0.160  0.592  1.0
  N  N51  1  0.565  0.000  0.273  1.0
  N  N52  1  0.211  0.176  0.103  1.0
  N  N53  1  0.074  0.000  0.748  1.0
[/CIF]
.