The material described by Ba3(InN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted BaN6 octahedra that share corners with six equivalent In(2)N4 tetrahedra, edges with two equivalent Ba(2)N6 octahedra, and edges with three equivalent In(1)N4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form InN4 tetrahedra that share edges with three equivalent Ba(2)N6 octahedra and edges with two equivalent In(2)N4 tetrahedra. In the second In site, In(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted InN4 tetrahedra that share corners with six equivalent Ba(2)N6 octahedra and edges with two equivalent In(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-80°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one In(1), and one In(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(InN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.510
_cell_length_b   11.391
_cell_length_c   10.324
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   765.610
_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
  Ba  Ba0  1  0.611  0.156  0.414  1.0
  Ba  Ba1  1  0.889  0.844  0.414  1.0
  Ba  Ba2  1  0.611  0.344  0.086  1.0
  Ba  Ba3  1  0.889  0.656  0.086  1.0
  Ba  Ba4  1  0.389  0.844  0.586  1.0
  Ba  Ba5  1  0.111  0.156  0.586  1.0
  Ba  Ba6  1  0.389  0.656  0.914  1.0
  Ba  Ba7  1  0.111  0.344  0.914  1.0
  Ba  Ba8  1  0.750  0.500  0.404  1.0
  Ba  Ba9  1  0.750  0.000  0.096  1.0
  Ba  Ba10  1  0.250  0.500  0.596  1.0
  Ba  Ba11  1  0.250  0.000  0.904  1.0
  In  In12  1  0.750  0.500  0.734  1.0
  In  In13  1  0.750  0.000  0.766  1.0
  In  In14  1  0.250  0.500  0.266  1.0
  In  In15  1  0.250  0.000  0.234  1.0
  In  In16  1  0.651  0.250  0.750  1.0
  In  In17  1  0.849  0.750  0.750  1.0
  In  In18  1  0.349  0.750  0.250  1.0
  In  In19  1  0.151  0.250  0.250  1.0
  N  N20  1  0.878  0.352  0.621  1.0
  N  N21  1  0.622  0.648  0.621  1.0
  N  N22  1  0.878  0.148  0.879  1.0
  N  N23  1  0.622  0.852  0.879  1.0
  N  N24  1  0.122  0.648  0.379  1.0
  N  N25  1  0.378  0.352  0.379  1.0
  N  N26  1  0.122  0.852  0.121  1.0
  N  N27  1  0.378  0.148  0.121  1.0
  N  N28  1  0.497  0.407  0.837  1.0
  N  N29  1  0.003  0.593  0.837  1.0
  N  N30  1  0.497  0.093  0.663  1.0
  N  N31  1  0.003  0.907  0.663  1.0
  N  N32  1  0.503  0.593  0.163  1.0
  N  N33  1  0.997  0.407  0.163  1.0
  N  N34  1  0.503  0.907  0.337  1.0
  N  N35  1  0.997  0.093  0.337  1.0
[/CIF]
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The material described by Ba3(InN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted BaN6 octahedra that share corners with six equivalent In(2)N4 tetrahedra, edges with two equivalent Ba(2)N6 octahedra, and edges with three equivalent In(1)N4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form InN4 tetrahedra that share edges with three equivalent Ba(2)N6 octahedra and edges with two equivalent In(2)N4 tetrahedra. In the second In site, In(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted InN4 tetrahedra that share corners with six equivalent Ba(2)N6 octahedra and edges with two equivalent In(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-80°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one In(1), and one In(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one In(1), and one In(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(InN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.510
_cell_length_b   11.391
_cell_length_c   10.324
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   765.610
_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
  Ba  Ba0  1  0.611  0.156  0.414  1.0
  Ba  Ba1  1  0.889  0.844  0.414  1.0
  Ba  Ba2  1  0.611  0.344  0.086  1.0
  Ba  Ba3  1  0.889  0.656  0.086  1.0
  Ba  Ba4  1  0.389  0.844  0.586  1.0
  Ba  Ba5  1  0.111  0.156  0.586  1.0
  Ba  Ba6  1  0.389  0.656  0.914  1.0
  Ba  Ba7  1  0.111  0.344  0.914  1.0
  Ba  Ba8  1  0.750  0.500  0.404  1.0
  Ba  Ba9  1  0.750  0.000  0.096  1.0
  Ba  Ba10  1  0.250  0.500  0.596  1.0
  Ba  Ba11  1  0.250  0.000  0.904  1.0
  In  In12  1  0.750  0.500  0.734  1.0
  In  In13  1  0.750  0.000  0.766  1.0
  In  In14  1  0.250  0.500  0.266  1.0
  In  In15  1  0.250  0.000  0.234  1.0
  In  In16  1  0.651  0.250  0.750  1.0
  In  In17  1  0.849  0.750  0.750  1.0
  In  In18  1  0.349  0.750  0.250  1.0
  In  In19  1  0.151  0.250  0.250  1.0
  N  N20  1  0.878  0.352  0.621  1.0
  N  N21  1  0.622  0.648  0.621  1.0
  N  N22  1  0.878  0.148  0.879  1.0
  N  N23  1  0.622  0.852  0.879  1.0
  N  N24  1  0.122  0.648  0.379  1.0
  N  N25  1  0.378  0.352  0.379  1.0
  N  N26  1  0.122  0.852  0.121  1.0
  N  N27  1  0.378  0.148  0.121  1.0
  N  N28  1  0.497  0.407  0.837  1.0
  N  N29  1  0.003  0.593  0.837  1.0
  N  N30  1  0.497  0.093  0.663  1.0
  N  N31  1  0.003  0.907  0.663  1.0
  N  N32  1  0.503  0.593  0.163  1.0
  N  N33  1  0.997  0.407  0.163  1.0
  N  N34  1  0.503  0.907  0.337  1.0
  N  N35  1  0.997  0.093  0.337  1.0
[/CIF]
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