The material described by Ca3B2N4 crystallizes in the orthorhombic Cmce space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(3), one N(4), and four equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms to form face-sharing CaN6 octahedra. In the fourth Ca site, Ca(4) is bonded to two equivalent N(4) and four equivalent N(1) atoms to form distorted face-sharing CaN6 octahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one N(3) and one N(4) atom. In the second B site, B(2) is bonded in a linear geometry to two equivalent N(2) atoms. In the third B site, B(3) is bonded in a linear geometry to two equivalent N(1) atoms. There are four inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one B(2) atom. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one B(1) atom. In the third N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one B(1) atom. In the fourth N site, N(1) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(4), two equivalent Ca(2), and one B(3) 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   6.286
_cell_length_b   6.286
_cell_length_c   20.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.770
_symmetry_Int_Tables_number   1
_cell_volume   784.117
_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  0.969  0.969  0.254  1.0
  Ca  Ca1  1  0.031  0.031  0.746  1.0
  Ca  Ca2  1  0.531  0.531  0.754  1.0
  Ca  Ca3  1  0.469  0.469  0.246  1.0
  Ca  Ca4  1  0.232  0.725  0.377  1.0
  Ca  Ca5  1  0.275  0.768  0.623  1.0
  Ca  Ca6  1  0.775  0.268  0.877  1.0
  Ca  Ca7  1  0.732  0.225  0.123  1.0
  Ca  Ca8  1  0.768  0.275  0.623  1.0
  Ca  Ca9  1  0.725  0.232  0.377  1.0
  Ca  Ca10  1  0.225  0.732  0.123  1.0
  Ca  Ca11  1  0.268  0.775  0.877  1.0
  Ca  Ca12  1  0.240  0.240  0.379  1.0
  Ca  Ca13  1  0.760  0.760  0.621  1.0
  Ca  Ca14  1  0.260  0.260  0.879  1.0
  Ca  Ca15  1  0.740  0.740  0.121  1.0
  Ca  Ca16  1  0.000  0.000  0.500  1.0
  Ca  Ca17  1  0.500  0.500  0.000  1.0
  B  B18  1  0.731  0.731  0.370  1.0
  B  B19  1  0.269  0.269  0.630  1.0
  B  B20  1  0.769  0.769  0.870  1.0
  B  B21  1  0.231  0.231  0.130  1.0
  B  B22  1  0.468  0.968  0.250  1.0
  B  B23  1  0.032  0.532  0.750  1.0
  B  B24  1  0.532  0.032  0.750  1.0
  B  B25  1  0.968  0.468  0.250  1.0
  B  B26  1  0.500  0.000  0.500  1.0
  B  B27  1  0.000  0.500  0.500  1.0
  B  B28  1  0.500  0.000  0.000  1.0
  B  B29  1  0.000  0.500  0.000  1.0
  N  N30  1  0.031  0.389  0.448  1.0
  N  N31  1  0.611  0.969  0.552  1.0
  N  N32  1  0.111  0.469  0.948  1.0
  N  N33  1  0.531  0.889  0.052  1.0
  N  N34  1  0.969  0.611  0.552  1.0
  N  N35  1  0.389  0.031  0.448  1.0
  N  N36  1  0.889  0.531  0.052  1.0
  N  N37  1  0.469  0.111  0.948  1.0
  N  N38  1  0.559  0.876  0.204  1.0
  N  N39  1  0.124  0.441  0.796  1.0
  N  N40  1  0.624  0.941  0.704  1.0
  N  N41  1  0.059  0.376  0.296  1.0
  N  N42  1  0.441  0.124  0.796  1.0
  N  N43  1  0.876  0.559  0.204  1.0
  N  N44  1  0.376  0.059  0.296  1.0
  N  N45  1  0.941  0.624  0.704  1.0
  N  N46  1  0.553  0.553  0.357  1.0
  N  N47  1  0.447  0.447  0.643  1.0
  N  N48  1  0.947  0.947  0.857  1.0
  N  N49  1  0.053  0.053  0.143  1.0
  N  N50  1  0.912  0.912  0.378  1.0
  N  N51  1  0.088  0.088  0.622  1.0
  N  N52  1  0.588  0.588  0.878  1.0
  N  N53  1  0.412  0.412  0.122  1.0
[/CIF]
.
The material described by Ca3B2N4 crystallizes in the orthorhombic Cmce space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(3), one N(4), and four equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms to form face-sharing CaN6 octahedra. In the fourth Ca site, Ca(4) is bonded to two equivalent N(4) and four equivalent N(1) atoms to form distorted face-sharing CaN6 octahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one N(3) and one N(4) atom. In the second B site, B(2) is bonded in a linear geometry to two equivalent N(2) atoms. In the third B site, B(3) is bonded in a linear geometry to two equivalent N(1) atoms. There are four inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one B(2) atom. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one B(1) atom. In the third N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one B(1) atom. In the fourth N site, N(1) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(4), two equivalent Ca(2), and one B(3) 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   6.286
_cell_length_b   6.286
_cell_length_c   20.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.770
_symmetry_Int_Tables_number   1
_cell_volume   784.117
_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  0.969  0.969  0.254  1.0
  Ca  Ca1  1  0.031  0.031  0.746  1.0
  Ca  Ca2  1  0.531  0.531  0.754  1.0
  Ca  Ca3  1  0.469  0.469  0.246  1.0
  Ca  Ca4  1  0.232  0.725  0.377  1.0
  Ca  Ca5  1  0.275  0.768  0.623  1.0
  Ca  Ca6  1  0.775  0.268  0.877  1.0
  Ca  Ca7  1  0.732  0.225  0.123  1.0
  Ca  Ca8  1  0.768  0.275  0.623  1.0
  Ca  Ca9  1  0.725  0.232  0.377  1.0
  Ca  Ca10  1  0.225  0.732  0.123  1.0
  Ca  Ca11  1  0.268  0.775  0.877  1.0
  Ca  Ca12  1  0.240  0.240  0.379  1.0
  Ca  Ca13  1  0.760  0.760  0.621  1.0
  Ca  Ca14  1  0.260  0.260  0.879  1.0
  Ca  Ca15  1  0.740  0.740  0.121  1.0
  Ca  Ca16  1  0.000  0.000  0.500  1.0
  Ca  Ca17  1  0.500  0.500  0.000  1.0
  B  B18  1  0.731  0.731  0.370  1.0
  B  B19  1  0.269  0.269  0.630  1.0
  B  B20  1  0.769  0.769  0.870  1.0
  B  B21  1  0.231  0.231  0.130  1.0
  B  B22  1  0.468  0.968  0.250  1.0
  B  B23  1  0.032  0.532  0.750  1.0
  B  B24  1  0.532  0.032  0.750  1.0
  B  B25  1  0.968  0.468  0.250  1.0
  B  B26  1  0.500  0.000  0.500  1.0
  B  B27  1  0.000  0.500  0.500  1.0
  B  B28  1  0.500  0.000  0.000  1.0
  B  B29  1  0.000  0.500  0.000  1.0
  N  N30  1  0.031  0.389  0.448  1.0
  N  N31  1  0.611  0.969  0.552  1.0
  N  N32  1  0.111  0.469  0.948  1.0
  N  N33  1  0.531  0.889  0.052  1.0
  N  N34  1  0.969  0.611  0.552  1.0
  N  N35  1  0.389  0.031  0.448  1.0
  N  N36  1  0.889  0.531  0.052  1.0
  N  N37  1  0.469  0.111  0.948  1.0
  N  N38  1  0.559  0.876  0.204  1.0
  N  N39  1  0.124  0.441  0.796  1.0
  N  N40  1  0.624  0.941  0.704  1.0
  N  N41  1  0.059  0.376  0.296  1.0
  N  N42  1  0.441  0.124  0.796  1.0
  N  N43  1  0.876  0.559  0.204  1.0
  N  N44  1  0.376  0.059  0.296  1.0
  N  N45  1  0.941  0.624  0.704  1.0
  N  N46  1  0.553  0.553  0.357  1.0
  N  N47  1  0.447  0.447  0.643  1.0
  N  N48  1  0.947  0.947  0.857  1.0
  N  N49  1  0.053  0.053  0.143  1.0
  N  N50  1  0.912  0.912  0.378  1.0
  N  N51  1  0.088  0.088  0.622  1.0
  N  N52  1  0.588  0.588  0.878  1.0
  N  N53  1  0.412  0.412  0.122  1.0
[/CIF]
.