The compound described by Ba4Mg(SiN3)2 crystallizes in the orthorhombic Fddd 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 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. Si(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing SiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Si(1) atoms. In the second N site, N(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Mg(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing NBa4MgSi octahedra. The corner-sharing octahedral tilt angles range from 3-72°. is represented by the CIF card [CIF]
data_Ba4Mg(SiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.795
_cell_length_b   11.046
_cell_length_c   6.992
_cell_angle_alpha   78.126
_cell_angle_beta   66.419
_cell_angle_gamma   35.456
_symmetry_Int_Tables_number   1
_cell_volume   471.756
_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
  Ba  Ba0  1  0.850  0.850  0.150  1.0
  Ba  Ba1  1  0.150  0.150  0.850  1.0
  Ba  Ba2  1  0.400  0.400  0.100  1.0
  Ba  Ba3  1  0.100  0.100  0.400  1.0
  Ba  Ba4  1  0.669  0.669  0.331  1.0
  Ba  Ba5  1  0.331  0.331  0.669  1.0
  Ba  Ba6  1  0.581  0.581  0.919  1.0
  Ba  Ba7  1  0.919  0.919  0.581  1.0
  Mg  Mg8  1  0.500  0.500  0.500  1.0
  Mg  Mg9  1  0.750  0.750  0.750  1.0
  Si  Si10  1  0.842  0.158  0.158  1.0
  Si  Si11  1  0.158  0.842  0.842  1.0
  Si  Si12  1  0.408  0.092  0.092  1.0
  Si  Si13  1  0.092  0.408  0.408  1.0
  N  N14  1  0.783  0.353  0.225  1.0
  N  N15  1  0.638  0.225  0.353  1.0
  N  N16  1  0.225  0.638  0.783  1.0
  N  N17  1  0.353  0.783  0.638  1.0
  N  N18  1  0.467  0.897  0.025  1.0
  N  N19  1  0.612  0.025  0.897  1.0
  N  N20  1  0.025  0.612  0.467  1.0
  N  N21  1  0.897  0.467  0.612  1.0
  N  N22  1  0.885  0.115  0.885  1.0
  N  N23  1  0.115  0.885  0.115  1.0
  N  N24  1  0.365  0.135  0.365  1.0
  N  N25  1  0.135  0.365  0.135  1.0
[/CIF]
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The compound described by Ba4Mg(SiN3)2 crystallizes in the orthorhombic Fddd 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 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. Si(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing SiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Si(1) atoms. In the second N site, N(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Mg(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing NBa4MgSi octahedra. The corner-sharing octahedral tilt angles range from 3-72°. is represented by the CIF card [CIF]
data_Ba4Mg(SiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.795
_cell_length_b   11.046
_cell_length_c   6.992
_cell_angle_alpha   78.126
_cell_angle_beta   66.419
_cell_angle_gamma   35.456
_symmetry_Int_Tables_number   1
_cell_volume   471.756
_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
  Ba  Ba0  1  0.850  0.850  0.150  1.0
  Ba  Ba1  1  0.150  0.150  0.850  1.0
  Ba  Ba2  1  0.400  0.400  0.100  1.0
  Ba  Ba3  1  0.100  0.100  0.400  1.0
  Ba  Ba4  1  0.669  0.669  0.331  1.0
  Ba  Ba5  1  0.331  0.331  0.669  1.0
  Ba  Ba6  1  0.581  0.581  0.919  1.0
  Ba  Ba7  1  0.919  0.919  0.581  1.0
  Mg  Mg8  1  0.500  0.500  0.500  1.0
  Mg  Mg9  1  0.750  0.750  0.750  1.0
  Si  Si10  1  0.842  0.158  0.158  1.0
  Si  Si11  1  0.158  0.842  0.842  1.0
  Si  Si12  1  0.408  0.092  0.092  1.0
  Si  Si13  1  0.092  0.408  0.408  1.0
  N  N14  1  0.783  0.353  0.225  1.0
  N  N15  1  0.638  0.225  0.353  1.0
  N  N16  1  0.225  0.638  0.783  1.0
  N  N17  1  0.353  0.783  0.638  1.0
  N  N18  1  0.467  0.897  0.025  1.0
  N  N19  1  0.612  0.025  0.897  1.0
  N  N20  1  0.025  0.612  0.467  1.0
  N  N21  1  0.897  0.467  0.612  1.0
  N  N22  1  0.885  0.115  0.885  1.0
  N  N23  1  0.115  0.885  0.115  1.0
  N  N24  1  0.365  0.135  0.365  1.0
  N  N25  1  0.135  0.365  0.135  1.0
[/CIF]
.