The compound described by Sr3Ga3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to one N(1), one N(5), and two equivalent N(4) atoms. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing GaN4 tetrahedra. In the second Ga site, Ga(2) is bonded to one N(2), one N(3), and two equivalent N(5) atoms to form a mixture of edge and corner-sharing GaN4 tetrahedra. In the third Ga site, Ga(3) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of edge and corner-sharing GaN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ga(3), and two equivalent Ga(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one Ga(2), and one Ga(3) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(3), one Ga(1), one Ga(2), and one Ga(3) atom. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(2), one Ga(1), and one Ga(3) atom. In the fifth N site, N(5) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ga(2) atoms to form edge-sharing NSr4Ga2 octahedra. is represented by the CIF file [CIF]
data_Sr3Ga3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.944
_cell_length_b   7.228
_cell_length_c   8.699
_cell_angle_alpha   108.345
_cell_angle_beta   103.690
_cell_angle_gamma   95.255
_symmetry_Int_Tables_number   1
_cell_volume   339.032
_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
  Sr  Sr0  1  0.669  0.863  0.874  1.0
  Sr  Sr1  1  0.331  0.137  0.126  1.0
  Sr  Sr2  1  0.182  0.589  0.392  1.0
  Sr  Sr3  1  0.656  0.655  0.202  1.0
  Sr  Sr4  1  0.344  0.345  0.798  1.0
  Sr  Sr5  1  0.818  0.411  0.608  1.0
  Ga  Ga6  1  0.709  0.955  0.569  1.0
  Ga  Ga7  1  0.291  0.045  0.431  1.0
  Ga  Ga8  1  0.091  0.684  0.027  1.0
  Ga  Ga9  1  0.877  0.122  0.284  1.0
  Ga  Ga10  1  0.909  0.316  0.973  1.0
  Ga  Ga11  1  0.123  0.878  0.716  1.0
  N  N12  1  0.614  0.053  0.382  1.0
  N  N13  1  0.745  0.224  0.110  1.0
  N  N14  1  0.044  0.891  0.222  1.0
  N  N15  1  0.161  0.287  0.473  1.0
  N  N16  1  0.956  0.109  0.778  1.0
  N  N17  1  0.255  0.776  0.890  1.0
  N  N18  1  0.386  0.947  0.618  1.0
  N  N19  1  0.766  0.527  0.905  1.0
  N  N20  1  0.234  0.473  0.095  1.0
  N  N21  1  0.839  0.713  0.527  1.0
[/CIF]
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The compound described by Sr3Ga3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to one N(1), one N(5), and two equivalent N(4) atoms. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing GaN4 tetrahedra. In the second Ga site, Ga(2) is bonded to one N(2), one N(3), and two equivalent N(5) atoms to form a mixture of edge and corner-sharing GaN4 tetrahedra. In the third Ga site, Ga(3) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of edge and corner-sharing GaN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ga(3), and two equivalent Ga(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one Ga(2), and one Ga(3) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(3), one Ga(1), one Ga(2), and one Ga(3) atom. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(2), one Ga(1), and one Ga(3) atom. In the fifth N site, N(5) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ga(2) atoms to form edge-sharing NSr4Ga2 octahedra. is represented by the CIF file [CIF]
data_Sr3Ga3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.944
_cell_length_b   7.228
_cell_length_c   8.699
_cell_angle_alpha   108.345
_cell_angle_beta   103.690
_cell_angle_gamma   95.255
_symmetry_Int_Tables_number   1
_cell_volume   339.032
_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
  Sr  Sr0  1  0.669  0.863  0.874  1.0
  Sr  Sr1  1  0.331  0.137  0.126  1.0
  Sr  Sr2  1  0.182  0.589  0.392  1.0
  Sr  Sr3  1  0.656  0.655  0.202  1.0
  Sr  Sr4  1  0.344  0.345  0.798  1.0
  Sr  Sr5  1  0.818  0.411  0.608  1.0
  Ga  Ga6  1  0.709  0.955  0.569  1.0
  Ga  Ga7  1  0.291  0.045  0.431  1.0
  Ga  Ga8  1  0.091  0.684  0.027  1.0
  Ga  Ga9  1  0.877  0.122  0.284  1.0
  Ga  Ga10  1  0.909  0.316  0.973  1.0
  Ga  Ga11  1  0.123  0.878  0.716  1.0
  N  N12  1  0.614  0.053  0.382  1.0
  N  N13  1  0.745  0.224  0.110  1.0
  N  N14  1  0.044  0.891  0.222  1.0
  N  N15  1  0.161  0.287  0.473  1.0
  N  N16  1  0.956  0.109  0.778  1.0
  N  N17  1  0.255  0.776  0.890  1.0
  N  N18  1  0.386  0.947  0.618  1.0
  N  N19  1  0.766  0.527  0.905  1.0
  N  N20  1  0.234  0.473  0.095  1.0
  N  N21  1  0.839  0.713  0.527  1.0
[/CIF]
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