The material described by Ca3BN2I3 crystallizes in the trigonal R32 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one N(1), one N(2), one I(2), one I(3), and two equivalent I(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to two equivalent N(1), two equivalent I(1), and two equivalent I(2) atoms. In the third Ca site, Ca(3) is bonded in a distorted L-shaped geometry to two equivalent N(1), two equivalent I(1), and two equivalent I(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second B site, B(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(2), one Ca(3), and one B(1) atom to form a mixture of corner and edge-sharing NCa3B tetrahedra. In the second N site, N(2) is bonded to three equivalent Ca(1) and one B(2) atom to form corner-sharing NCa3B tetrahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. In the third I site, I(3) is bonded in a see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3BI3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.611
_cell_length_b   10.611
_cell_length_c   10.611
_cell_angle_alpha   105.662
_cell_angle_beta   105.662
_cell_angle_gamma   105.662
_symmetry_Int_Tables_number   1
_cell_volume   1029.171
_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  0.976  0.761  0.735  1.0
  Ca  Ca1  1  0.761  0.735  0.976  1.0
  Ca  Ca2  1  0.735  0.976  0.761  1.0
  Ca  Ca3  1  0.024  0.265  0.239  1.0
  Ca  Ca4  1  0.239  0.024  0.265  1.0
  Ca  Ca5  1  0.265  0.239  0.024  1.0
  Ca  Ca6  1  0.500  0.220  0.780  1.0
  Ca  Ca7  1  0.220  0.780  0.500  1.0
  Ca  Ca8  1  0.780  0.500  0.220  1.0
  Ca  Ca9  1  0.500  0.016  0.984  1.0
  Ca  Ca10  1  0.016  0.984  0.500  1.0
  Ca  Ca11  1  0.984  0.500  0.016  1.0
  B  B12  1  0.000  0.765  0.235  1.0
  B  B13  1  0.765  0.235  0.000  1.0
  B  B14  1  0.235  0.000  0.765  1.0
  B  B15  1  0.000  0.000  0.000  1.0
  I  I16  1  0.745  0.470  0.735  1.0
  I  I17  1  0.470  0.735  0.745  1.0
  I  I18  1  0.735  0.745  0.470  1.0
  I  I19  1  0.255  0.265  0.530  1.0
  I  I20  1  0.530  0.255  0.265  1.0
  I  I21  1  0.265  0.530  0.255  1.0
  I  I22  1  0.000  0.502  0.498  1.0
  I  I23  1  0.502  0.498  0.000  1.0
  I  I24  1  0.498  0.000  0.502  1.0
  I  I25  1  0.000  0.228  0.772  1.0
  I  I26  1  0.228  0.772  0.000  1.0
  I  I27  1  0.772  0.000  0.228  1.0
  N  N28  1  0.894  0.655  0.128  1.0
  N  N29  1  0.655  0.128  0.894  1.0
  N  N30  1  0.128  0.894  0.655  1.0
  N  N31  1  0.106  0.872  0.345  1.0
  N  N32  1  0.345  0.106  0.872  1.0
  N  N33  1  0.872  0.345  0.106  1.0
  N  N34  1  0.891  0.891  0.891  1.0
  N  N35  1  0.109  0.109  0.109  1.0
[/CIF]
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The material described by Ca3BN2I3 crystallizes in the trigonal R32 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one N(1), one N(2), one I(2), one I(3), and two equivalent I(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to two equivalent N(1), two equivalent I(1), and two equivalent I(2) atoms. In the third Ca site, Ca(3) is bonded in a distorted L-shaped geometry to two equivalent N(1), two equivalent I(1), and two equivalent I(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second B site, B(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(2), one Ca(3), and one B(1) atom to form a mixture of corner and edge-sharing NCa3B tetrahedra. In the second N site, N(2) is bonded to three equivalent Ca(1) and one B(2) atom to form corner-sharing NCa3B tetrahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. In the third I site, I(3) is bonded in a see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3BI3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.611
_cell_length_b   10.611
_cell_length_c   10.611
_cell_angle_alpha   105.662
_cell_angle_beta   105.662
_cell_angle_gamma   105.662
_symmetry_Int_Tables_number   1
_cell_volume   1029.171
_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  0.976  0.761  0.735  1.0
  Ca  Ca1  1  0.761  0.735  0.976  1.0
  Ca  Ca2  1  0.735  0.976  0.761  1.0
  Ca  Ca3  1  0.024  0.265  0.239  1.0
  Ca  Ca4  1  0.239  0.024  0.265  1.0
  Ca  Ca5  1  0.265  0.239  0.024  1.0
  Ca  Ca6  1  0.500  0.220  0.780  1.0
  Ca  Ca7  1  0.220  0.780  0.500  1.0
  Ca  Ca8  1  0.780  0.500  0.220  1.0
  Ca  Ca9  1  0.500  0.016  0.984  1.0
  Ca  Ca10  1  0.016  0.984  0.500  1.0
  Ca  Ca11  1  0.984  0.500  0.016  1.0
  B  B12  1  0.000  0.765  0.235  1.0
  B  B13  1  0.765  0.235  0.000  1.0
  B  B14  1  0.235  0.000  0.765  1.0
  B  B15  1  0.000  0.000  0.000  1.0
  I  I16  1  0.745  0.470  0.735  1.0
  I  I17  1  0.470  0.735  0.745  1.0
  I  I18  1  0.735  0.745  0.470  1.0
  I  I19  1  0.255  0.265  0.530  1.0
  I  I20  1  0.530  0.255  0.265  1.0
  I  I21  1  0.265  0.530  0.255  1.0
  I  I22  1  0.000  0.502  0.498  1.0
  I  I23  1  0.502  0.498  0.000  1.0
  I  I24  1  0.498  0.000  0.502  1.0
  I  I25  1  0.000  0.228  0.772  1.0
  I  I26  1  0.228  0.772  0.000  1.0
  I  I27  1  0.772  0.000  0.228  1.0
  N  N28  1  0.894  0.655  0.128  1.0
  N  N29  1  0.655  0.128  0.894  1.0
  N  N30  1  0.128  0.894  0.655  1.0
  N  N31  1  0.106  0.872  0.345  1.0
  N  N32  1  0.345  0.106  0.872  1.0
  N  N33  1  0.872  0.345  0.106  1.0
  N  N34  1  0.891  0.891  0.891  1.0
  N  N35  1  0.109  0.109  0.109  1.0
[/CIF]
.