The material structure described by Mg8B5N10I crystallizes in the orthorhombic Imma space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing MgN4 tetrahedra. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted corner-sharing MgN4 tetrahedra. In the third Mg site, Mg(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. In the fourth Mg site, Mg(4) is bonded in a 4-coordinate geometry to one N(3), two equivalent N(1), and one I(1) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second B site, B(2) is bonded in a linear geometry to two equivalent N(3) atoms. In the third B site, B(3) is bonded in a linear geometry to two equivalent N(1) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded to one Mg(4), two equivalent Mg(1), and one B(2) atom to form a mixture of corner and edge-sharing NMg3B tetrahedra. In the second N site, N(1) is bonded to one Mg(2), one Mg(3), one Mg(4), and one B(3) atom to form a mixture of corner and edge-sharing NMg3B tetrahedra. In the third N site, N(2) is bonded to one Mg(1), one Mg(2), one Mg(3), and one B(1) atom to form a mixture of distorted corner and edge-sharing NMg3B trigonal pyramids. I(1) is bonded in a bent 150 degrees geometry to two equivalent Mg(4) atoms. is represented by the CIF card [CIF]
data_Mg8B5IN10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.033
_cell_length_b   10.033
_cell_length_c   10.033
_cell_angle_alpha   124.193
_cell_angle_beta   111.473
_cell_angle_gamma   94.126
_symmetry_Int_Tables_number   1
_cell_volume   724.931
_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
  Mg  Mg0  1  0.895  0.895  0.500  1.0
  Mg  Mg1  1  0.500  0.751  0.251  1.0
  Mg  Mg2  1  0.684  0.184  0.000  1.0
  Mg  Mg3  1  0.684  0.684  0.500  1.0
  Mg  Mg4  1  0.725  0.046  0.271  1.0
  Mg  Mg5  1  0.105  0.605  0.000  1.0
  Mg  Mg6  1  0.500  0.249  0.749  1.0
  Mg  Mg7  1  0.105  0.105  0.500  1.0
  Mg  Mg8  1  0.000  0.749  0.749  1.0
  Mg  Mg9  1  0.725  0.454  0.679  1.0
  Mg  Mg10  1  0.316  0.816  0.000  1.0
  Mg  Mg11  1  0.275  0.546  0.321  1.0
  Mg  Mg12  1  0.275  0.954  0.729  1.0
  Mg  Mg13  1  0.316  0.316  0.500  1.0
  Mg  Mg14  1  0.000  0.251  0.251  1.0
  Mg  Mg15  1  0.895  0.395  0.000  1.0
  B  B16  1  0.692  0.544  0.148  1.0
  B  B17  1  0.903  0.250  0.653  1.0
  B  B18  1  0.485  0.886  0.600  1.0
  B  B19  1  0.786  0.386  0.400  1.0
  B  B20  1  0.308  0.456  0.852  1.0
  B  B21  1  0.097  0.750  0.347  1.0
  B  B22  1  0.896  0.044  0.852  1.0
  B  B23  1  0.515  0.114  0.400  1.0
  B  B24  1  0.214  0.614  0.600  1.0
  B  B25  1  0.104  0.956  0.148  1.0
  I  I26  1  0.348  0.250  0.098  1.0
  I  I27  1  0.652  0.750  0.902  1.0
  N  N28  1  0.213  0.472  0.454  1.0
  N  N29  1  0.482  0.028  0.741  1.0
  N  N30  1  0.693  0.401  0.008  1.0
  N  N31  1  0.787  0.528  0.546  1.0
  N  N32  1  0.307  0.314  0.708  1.0
  N  N33  1  0.307  0.599  0.992  1.0
  N  N34  1  0.482  0.741  0.454  1.0
  N  N35  1  0.518  0.972  0.259  1.0
  N  N36  1  0.901  0.393  0.793  1.0
  N  N37  1  0.213  0.759  0.741  1.0
  N  N38  1  0.787  0.241  0.259  1.0
  N  N39  1  0.893  0.186  0.992  1.0
  N  N40  1  0.107  0.099  0.292  1.0
  N  N41  1  0.893  0.901  0.708  1.0
  N  N42  1  0.099  0.893  0.492  1.0
  N  N43  1  0.107  0.814  0.008  1.0
  N  N44  1  0.901  0.107  0.508  1.0
  N  N45  1  0.693  0.686  0.292  1.0
  N  N46  1  0.518  0.259  0.546  1.0
  N  N47  1  0.099  0.607  0.207  1.0
[/CIF]
.
The material structure described by Mg8B5N10I crystallizes in the orthorhombic Imma space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing MgN4 tetrahedra. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted corner-sharing MgN4 tetrahedra. In the third Mg site, Mg(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. In the fourth Mg site, Mg(4) is bonded in a 4-coordinate geometry to one N(3), two equivalent N(1), and one I(1) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second B site, B(2) is bonded in a linear geometry to two equivalent N(3) atoms. In the third B site, B(3) is bonded in a linear geometry to two equivalent N(1) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded to one Mg(4), two equivalent Mg(1), and one B(2) atom to form a mixture of corner and edge-sharing NMg3B tetrahedra. In the second N site, N(1) is bonded to one Mg(2), one Mg(3), one Mg(4), and one B(3) atom to form a mixture of corner and edge-sharing NMg3B tetrahedra. In the third N site, N(2) is bonded to one Mg(1), one Mg(2), one Mg(3), and one B(1) atom to form a mixture of distorted corner and edge-sharing NMg3B trigonal pyramids. I(1) is bonded in a bent 150 degrees geometry to two equivalent Mg(4) atoms. is represented by the CIF card [CIF]
data_Mg8B5IN10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.033
_cell_length_b   10.033
_cell_length_c   10.033
_cell_angle_alpha   124.193
_cell_angle_beta   111.473
_cell_angle_gamma   94.126
_symmetry_Int_Tables_number   1
_cell_volume   724.931
_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
  Mg  Mg0  1  0.895  0.895  0.500  1.0
  Mg  Mg1  1  0.500  0.751  0.251  1.0
  Mg  Mg2  1  0.684  0.184  0.000  1.0
  Mg  Mg3  1  0.684  0.684  0.500  1.0
  Mg  Mg4  1  0.725  0.046  0.271  1.0
  Mg  Mg5  1  0.105  0.605  0.000  1.0
  Mg  Mg6  1  0.500  0.249  0.749  1.0
  Mg  Mg7  1  0.105  0.105  0.500  1.0
  Mg  Mg8  1  0.000  0.749  0.749  1.0
  Mg  Mg9  1  0.725  0.454  0.679  1.0
  Mg  Mg10  1  0.316  0.816  0.000  1.0
  Mg  Mg11  1  0.275  0.546  0.321  1.0
  Mg  Mg12  1  0.275  0.954  0.729  1.0
  Mg  Mg13  1  0.316  0.316  0.500  1.0
  Mg  Mg14  1  0.000  0.251  0.251  1.0
  Mg  Mg15  1  0.895  0.395  0.000  1.0
  B  B16  1  0.692  0.544  0.148  1.0
  B  B17  1  0.903  0.250  0.653  1.0
  B  B18  1  0.485  0.886  0.600  1.0
  B  B19  1  0.786  0.386  0.400  1.0
  B  B20  1  0.308  0.456  0.852  1.0
  B  B21  1  0.097  0.750  0.347  1.0
  B  B22  1  0.896  0.044  0.852  1.0
  B  B23  1  0.515  0.114  0.400  1.0
  B  B24  1  0.214  0.614  0.600  1.0
  B  B25  1  0.104  0.956  0.148  1.0
  I  I26  1  0.348  0.250  0.098  1.0
  I  I27  1  0.652  0.750  0.902  1.0
  N  N28  1  0.213  0.472  0.454  1.0
  N  N29  1  0.482  0.028  0.741  1.0
  N  N30  1  0.693  0.401  0.008  1.0
  N  N31  1  0.787  0.528  0.546  1.0
  N  N32  1  0.307  0.314  0.708  1.0
  N  N33  1  0.307  0.599  0.992  1.0
  N  N34  1  0.482  0.741  0.454  1.0
  N  N35  1  0.518  0.972  0.259  1.0
  N  N36  1  0.901  0.393  0.793  1.0
  N  N37  1  0.213  0.759  0.741  1.0
  N  N38  1  0.787  0.241  0.259  1.0
  N  N39  1  0.893  0.186  0.992  1.0
  N  N40  1  0.107  0.099  0.292  1.0
  N  N41  1  0.893  0.901  0.708  1.0
  N  N42  1  0.099  0.893  0.492  1.0
  N  N43  1  0.107  0.814  0.008  1.0
  N  N44  1  0.901  0.107  0.508  1.0
  N  N45  1  0.693  0.686  0.292  1.0
  N  N46  1  0.518  0.259  0.546  1.0
  N  N47  1  0.099  0.607  0.207  1.0
[/CIF]
.