The material structure described by Ca3B3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing BN4 tetrahedra. In the second B site, B(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing BN4 tetrahedra. In the third B site, B(3) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), one B(1), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one B(2), and one B(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent B(1) atoms. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent B(2) atoms to form edge-sharing NCa3B2 trigonal bipyramids. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), one B(1), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3B3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.627
_cell_length_b   6.251
_cell_length_c   7.835
_cell_angle_alpha   109.682
_cell_angle_beta   111.307
_cell_angle_gamma   90.608
_symmetry_Int_Tables_number   1
_cell_volume   238.934
_cell_formula_units_Z   2
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  0.846  0.391  0.604  1.0
  Ca  Ca1  1  0.154  0.609  0.396  1.0
  Ca  Ca2  1  0.639  0.852  0.859  1.0
  Ca  Ca3  1  0.361  0.148  0.141  1.0
  Ca  Ca4  1  0.626  0.689  0.208  1.0
  Ca  Ca5  1  0.374  0.311  0.792  1.0
  B  B6  1  0.933  0.326  0.974  1.0
  B  B7  1  0.067  0.674  0.026  1.0
  B  B8  1  0.683  0.962  0.573  1.0
  B  B9  1  0.317  0.038  0.427  1.0
  B  B10  1  0.017  0.866  0.749  1.0
  B  B11  1  0.983  0.134  0.251  1.0
  N  N12  1  0.938  0.105  0.789  1.0
  N  N13  1  0.062  0.895  0.211  1.0
  N  N14  1  0.820  0.737  0.549  1.0
  N  N15  1  0.180  0.263  0.451  1.0
  N  N16  1  0.786  0.518  0.911  1.0
  N  N17  1  0.214  0.482  0.089  1.0
  N  N18  1  0.418  0.951  0.599  1.0
  N  N19  1  0.582  0.049  0.401  1.0
  N  N20  1  0.186  0.762  0.887  1.0
  N  N21  1  0.814  0.238  0.113  1.0
[/CIF]
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The material structure described by Ca3B3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing BN4 tetrahedra. In the second B site, B(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing BN4 tetrahedra. In the third B site, B(3) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), one B(1), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one B(2), and one B(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent B(1) atoms. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent B(2) atoms to form edge-sharing NCa3B2 trigonal bipyramids. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), one B(1), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3B3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.627
_cell_length_b   6.251
_cell_length_c   7.835
_cell_angle_alpha   109.682
_cell_angle_beta   111.307
_cell_angle_gamma   90.608
_symmetry_Int_Tables_number   1
_cell_volume   238.934
_cell_formula_units_Z   2
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  0.846  0.391  0.604  1.0
  Ca  Ca1  1  0.154  0.609  0.396  1.0
  Ca  Ca2  1  0.639  0.852  0.859  1.0
  Ca  Ca3  1  0.361  0.148  0.141  1.0
  Ca  Ca4  1  0.626  0.689  0.208  1.0
  Ca  Ca5  1  0.374  0.311  0.792  1.0
  B  B6  1  0.933  0.326  0.974  1.0
  B  B7  1  0.067  0.674  0.026  1.0
  B  B8  1  0.683  0.962  0.573  1.0
  B  B9  1  0.317  0.038  0.427  1.0
  B  B10  1  0.017  0.866  0.749  1.0
  B  B11  1  0.983  0.134  0.251  1.0
  N  N12  1  0.938  0.105  0.789  1.0
  N  N13  1  0.062  0.895  0.211  1.0
  N  N14  1  0.820  0.737  0.549  1.0
  N  N15  1  0.180  0.263  0.451  1.0
  N  N16  1  0.786  0.518  0.911  1.0
  N  N17  1  0.214  0.482  0.089  1.0
  N  N18  1  0.418  0.951  0.599  1.0
  N  N19  1  0.582  0.049  0.401  1.0
  N  N20  1  0.186  0.762  0.887  1.0
  N  N21  1  0.814  0.238  0.113  1.0
[/CIF]
.