The crystal structure described by Ca2BN2Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), three equivalent N(2), and two equivalent Cl(1) atoms to form distorted edge-sharing CaN4Cl2 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), and three equivalent Cl(1) atoms. B(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), and one B(1) atom to form distorted NCa3B tetrahedra that share corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent N(2)Ca4B trigonal bipyramids, corners with six equivalent Cl(1)Ca5 trigonal bipyramids,  an edgeedge with one Cl(1)Ca5 trigonal bipyramid, and edges with two equivalent N(2)Ca4B trigonal bipyramids. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), and one B(1) atom to form distorted NCa4B trigonal bipyramids that share corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent N(2)Ca4B trigonal bipyramids, corners with seven equivalent Cl(1)Ca5 trigonal bipyramids, edges with two equivalent N(1)Ca3B tetrahedra,  an edgeedge with one Cl(1)Ca5 trigonal bipyramid, and edges with two equivalent N(2)Ca4B trigonal bipyramids. Cl(1) is bonded to two equivalent Ca(1) and three equivalent Ca(2) atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent N(1)Ca3B tetrahedra, corners with seven equivalent N(2)Ca4B trigonal bipyramids,  an edgeedge with one N(1)Ca3B tetrahedra,  an edgeedge with one N(2)Ca4B trigonal bipyramid, and edges with four equivalent Cl(1)Ca5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BN2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.920
_cell_length_b   9.045
_cell_length_c   11.731
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.958
_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  0.250  0.892  0.590  1.0
  Ca  Ca1  1  0.250  0.608  0.090  1.0
  Ca  Ca2  1  0.750  0.392  0.910  1.0
  Ca  Ca3  1  0.750  0.108  0.410  1.0
  Ca  Ca4  1  0.750  0.949  0.830  1.0
  Ca  Ca5  1  0.250  0.051  0.170  1.0
  Ca  Ca6  1  0.250  0.449  0.670  1.0
  Ca  Ca7  1  0.750  0.551  0.330  1.0
  B  B8  1  0.750  0.318  0.165  1.0
  B  B9  1  0.250  0.682  0.835  1.0
  B  B10  1  0.250  0.818  0.335  1.0
  B  B11  1  0.750  0.182  0.665  1.0
  N  N12  1  0.750  0.317  0.713  1.0
  N  N13  1  0.250  0.683  0.287  1.0
  N  N14  1  0.250  0.817  0.787  1.0
  N  N15  1  0.750  0.457  0.122  1.0
  N  N16  1  0.750  0.043  0.622  1.0
  N  N17  1  0.250  0.957  0.378  1.0
  N  N18  1  0.250  0.543  0.878  1.0
  N  N19  1  0.750  0.183  0.213  1.0
  Cl  Cl20  1  0.750  0.847  0.061  1.0
  Cl  Cl21  1  0.250  0.347  0.439  1.0
  Cl  Cl22  1  0.250  0.153  0.939  1.0
  Cl  Cl23  1  0.750  0.653  0.561  1.0
[/CIF]
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The crystal structure described by Ca2BN2Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), three equivalent N(2), and two equivalent Cl(1) atoms to form distorted edge-sharing CaN4Cl2 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), and three equivalent Cl(1) atoms. B(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), and one B(1) atom to form distorted NCa3B tetrahedra that share corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent N(2)Ca4B trigonal bipyramids, corners with six equivalent Cl(1)Ca5 trigonal bipyramids,  an edgeedge with one Cl(1)Ca5 trigonal bipyramid, and edges with two equivalent N(2)Ca4B trigonal bipyramids. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), and one B(1) atom to form distorted NCa4B trigonal bipyramids that share corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent N(2)Ca4B trigonal bipyramids, corners with seven equivalent Cl(1)Ca5 trigonal bipyramids, edges with two equivalent N(1)Ca3B tetrahedra,  an edgeedge with one Cl(1)Ca5 trigonal bipyramid, and edges with two equivalent N(2)Ca4B trigonal bipyramids. Cl(1) is bonded to two equivalent Ca(1) and three equivalent Ca(2) atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent N(1)Ca3B tetrahedra, corners with seven equivalent N(2)Ca4B trigonal bipyramids,  an edgeedge with one N(1)Ca3B tetrahedra,  an edgeedge with one N(2)Ca4B trigonal bipyramid, and edges with four equivalent Cl(1)Ca5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BN2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.920
_cell_length_b   9.045
_cell_length_c   11.731
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.958
_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  0.250  0.892  0.590  1.0
  Ca  Ca1  1  0.250  0.608  0.090  1.0
  Ca  Ca2  1  0.750  0.392  0.910  1.0
  Ca  Ca3  1  0.750  0.108  0.410  1.0
  Ca  Ca4  1  0.750  0.949  0.830  1.0
  Ca  Ca5  1  0.250  0.051  0.170  1.0
  Ca  Ca6  1  0.250  0.449  0.670  1.0
  Ca  Ca7  1  0.750  0.551  0.330  1.0
  B  B8  1  0.750  0.318  0.165  1.0
  B  B9  1  0.250  0.682  0.835  1.0
  B  B10  1  0.250  0.818  0.335  1.0
  B  B11  1  0.750  0.182  0.665  1.0
  N  N12  1  0.750  0.317  0.713  1.0
  N  N13  1  0.250  0.683  0.287  1.0
  N  N14  1  0.250  0.817  0.787  1.0
  N  N15  1  0.750  0.457  0.122  1.0
  N  N16  1  0.750  0.043  0.622  1.0
  N  N17  1  0.250  0.957  0.378  1.0
  N  N18  1  0.250  0.543  0.878  1.0
  N  N19  1  0.750  0.183  0.213  1.0
  Cl  Cl20  1  0.750  0.847  0.061  1.0
  Cl  Cl21  1  0.250  0.347  0.439  1.0
  Cl  Cl22  1  0.250  0.153  0.939  1.0
  Cl  Cl23  1  0.750  0.653  0.561  1.0
[/CIF]
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