The material described by Ca2BN2H crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), and three equivalent H(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(1), three equivalent N(2), and one H(1) atom to form distorted edge-sharing CaHN5 octahedra. 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 trigonal pyramids that share corners with five equivalent H(1)Ca4 tetrahedra and corners with two equivalent N(1)Ca3B trigonal pyramids. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1), three equivalent Ca(2), and one B(1) atom. H(1) is bonded to one Ca(2) and three equivalent Ca(1) atoms to form HCa4 tetrahedra that share corners with two equivalent H(1)Ca4 tetrahedra, corners with five equivalent N(1)Ca3B trigonal pyramids, and edges with two equivalent H(1)Ca4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BHN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.662
_cell_length_b   9.184
_cell_length_c   9.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.306
_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  0.677  0.524  1.0
  Ca  Ca1  1  0.750  0.323  0.476  1.0
  Ca  Ca2  1  0.250  0.177  0.976  1.0
  Ca  Ca3  1  0.750  0.823  0.024  1.0
  Ca  Ca4  1  0.250  0.526  0.156  1.0
  Ca  Ca5  1  0.750  0.474  0.844  1.0
  Ca  Ca6  1  0.250  0.026  0.344  1.0
  Ca  Ca7  1  0.750  0.974  0.656  1.0
  B  B8  1  0.250  0.734  0.824  1.0
  B  B9  1  0.750  0.266  0.176  1.0
  B  B10  1  0.250  0.234  0.676  1.0
  B  B11  1  0.750  0.766  0.324  1.0
  H  H12  1  0.250  0.959  0.104  1.0
  H  H13  1  0.750  0.041  0.896  1.0
  H  H14  1  0.250  0.459  0.396  1.0
  H  H15  1  0.750  0.541  0.604  1.0
  N  N16  1  0.750  0.679  0.217  1.0
  N  N17  1  0.250  0.321  0.783  1.0
  N  N18  1  0.750  0.179  0.283  1.0
  N  N19  1  0.250  0.821  0.717  1.0
  N  N20  1  0.750  0.848  0.436  1.0
  N  N21  1  0.250  0.152  0.564  1.0
  N  N22  1  0.750  0.348  0.064  1.0
  N  N23  1  0.250  0.652  0.936  1.0
[/CIF]
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The material described by Ca2BN2H crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), and three equivalent H(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(1), three equivalent N(2), and one H(1) atom to form distorted edge-sharing CaHN5 octahedra. 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 trigonal pyramids that share corners with five equivalent H(1)Ca4 tetrahedra and corners with two equivalent N(1)Ca3B trigonal pyramids. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1), three equivalent Ca(2), and one B(1) atom. H(1) is bonded to one Ca(2) and three equivalent Ca(1) atoms to form HCa4 tetrahedra that share corners with two equivalent H(1)Ca4 tetrahedra, corners with five equivalent N(1)Ca3B trigonal pyramids, and edges with two equivalent H(1)Ca4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BHN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.662
_cell_length_b   9.184
_cell_length_c   9.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.306
_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  0.677  0.524  1.0
  Ca  Ca1  1  0.750  0.323  0.476  1.0
  Ca  Ca2  1  0.250  0.177  0.976  1.0
  Ca  Ca3  1  0.750  0.823  0.024  1.0
  Ca  Ca4  1  0.250  0.526  0.156  1.0
  Ca  Ca5  1  0.750  0.474  0.844  1.0
  Ca  Ca6  1  0.250  0.026  0.344  1.0
  Ca  Ca7  1  0.750  0.974  0.656  1.0
  B  B8  1  0.250  0.734  0.824  1.0
  B  B9  1  0.750  0.266  0.176  1.0
  B  B10  1  0.250  0.234  0.676  1.0
  B  B11  1  0.750  0.766  0.324  1.0
  H  H12  1  0.250  0.959  0.104  1.0
  H  H13  1  0.750  0.041  0.896  1.0
  H  H14  1  0.250  0.459  0.396  1.0
  H  H15  1  0.750  0.541  0.604  1.0
  N  N16  1  0.750  0.679  0.217  1.0
  N  N17  1  0.250  0.321  0.783  1.0
  N  N18  1  0.750  0.179  0.283  1.0
  N  N19  1  0.250  0.821  0.717  1.0
  N  N20  1  0.750  0.848  0.436  1.0
  N  N21  1  0.250  0.152  0.564  1.0
  N  N22  1  0.750  0.348  0.064  1.0
  N  N23  1  0.250  0.652  0.936  1.0
[/CIF]
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