The compound described by Ba3(AlN2)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 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to three equivalent N(1) and three equivalent N(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing AlN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), one Al(1), and one Al(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_Ba3(AlN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.246
_cell_length_b   10.142
_cell_length_c   10.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   648.208
_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  0.250  0.908  0.500  1.0
  Ba  Ba1  1  0.250  0.592  0.000  1.0
  Ba  Ba2  1  0.750  0.092  0.500  1.0
  Ba  Ba3  1  0.750  0.408  0.000  1.0
  Ba  Ba4  1  0.116  0.914  0.155  1.0
  Ba  Ba5  1  0.116  0.586  0.345  1.0
  Ba  Ba6  1  0.384  0.586  0.655  1.0
  Ba  Ba7  1  0.384  0.914  0.845  1.0
  Ba  Ba8  1  0.884  0.086  0.845  1.0
  Ba  Ba9  1  0.884  0.414  0.655  1.0
  Ba  Ba10  1  0.616  0.414  0.345  1.0
  Ba  Ba11  1  0.616  0.086  0.155  1.0
  Al  Al12  1  0.250  0.268  0.000  1.0
  Al  Al13  1  0.250  0.232  0.500  1.0
  Al  Al14  1  0.750  0.732  0.000  1.0
  Al  Al15  1  0.750  0.768  0.500  1.0
  Al  Al16  1  0.826  0.750  0.750  1.0
  Al  Al17  1  0.326  0.250  0.750  1.0
  Al  Al18  1  0.174  0.250  0.250  1.0
  Al  Al19  1  0.674  0.750  0.250  1.0
  N  N20  1  0.856  0.635  0.145  1.0
  N  N21  1  0.856  0.865  0.355  1.0
  N  N22  1  0.644  0.865  0.645  1.0
  N  N23  1  0.644  0.635  0.855  1.0
  N  N24  1  0.144  0.365  0.855  1.0
  N  N25  1  0.144  0.135  0.645  1.0
  N  N26  1  0.356  0.135  0.355  1.0
  N  N27  1  0.356  0.365  0.145  1.0
  N  N28  1  0.536  0.827  0.099  1.0
  N  N29  1  0.536  0.673  0.401  1.0
  N  N30  1  0.964  0.673  0.599  1.0
  N  N31  1  0.964  0.827  0.901  1.0
  N  N32  1  0.464  0.327  0.599  1.0
  N  N33  1  0.036  0.327  0.401  1.0
  N  N34  1  0.036  0.173  0.099  1.0
  N  N35  1  0.464  0.173  0.901  1.0
[/CIF]
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The compound described by Ba3(AlN2)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 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to three equivalent N(1) and three equivalent N(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing AlN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), one Al(1), and one Al(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_Ba3(AlN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.246
_cell_length_b   10.142
_cell_length_c   10.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   648.208
_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  0.250  0.908  0.500  1.0
  Ba  Ba1  1  0.250  0.592  0.000  1.0
  Ba  Ba2  1  0.750  0.092  0.500  1.0
  Ba  Ba3  1  0.750  0.408  0.000  1.0
  Ba  Ba4  1  0.116  0.914  0.155  1.0
  Ba  Ba5  1  0.116  0.586  0.345  1.0
  Ba  Ba6  1  0.384  0.586  0.655  1.0
  Ba  Ba7  1  0.384  0.914  0.845  1.0
  Ba  Ba8  1  0.884  0.086  0.845  1.0
  Ba  Ba9  1  0.884  0.414  0.655  1.0
  Ba  Ba10  1  0.616  0.414  0.345  1.0
  Ba  Ba11  1  0.616  0.086  0.155  1.0
  Al  Al12  1  0.250  0.268  0.000  1.0
  Al  Al13  1  0.250  0.232  0.500  1.0
  Al  Al14  1  0.750  0.732  0.000  1.0
  Al  Al15  1  0.750  0.768  0.500  1.0
  Al  Al16  1  0.826  0.750  0.750  1.0
  Al  Al17  1  0.326  0.250  0.750  1.0
  Al  Al18  1  0.174  0.250  0.250  1.0
  Al  Al19  1  0.674  0.750  0.250  1.0
  N  N20  1  0.856  0.635  0.145  1.0
  N  N21  1  0.856  0.865  0.355  1.0
  N  N22  1  0.644  0.865  0.645  1.0
  N  N23  1  0.644  0.635  0.855  1.0
  N  N24  1  0.144  0.365  0.855  1.0
  N  N25  1  0.144  0.135  0.645  1.0
  N  N26  1  0.356  0.135  0.355  1.0
  N  N27  1  0.356  0.365  0.145  1.0
  N  N28  1  0.536  0.827  0.099  1.0
  N  N29  1  0.536  0.673  0.401  1.0
  N  N30  1  0.964  0.673  0.599  1.0
  N  N31  1  0.964  0.827  0.901  1.0
  N  N32  1  0.464  0.327  0.599  1.0
  N  N33  1  0.036  0.327  0.401  1.0
  N  N34  1  0.036  0.173  0.099  1.0
  N  N35  1  0.464  0.173  0.901  1.0
[/CIF]
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