The material structure described by Sr3Sc3N5 is Aluminum carbonitride-like structured and 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 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(5), and two equivalent N(3) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing ScN4 tetrahedra. In the second Sc site, Sc(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing ScN4 tetrahedra. In the third Sc site, Sc(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing ScN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sr(3), two equivalent Sr(2), one Sc(1), one Sc(2), and one Sc(3) atom to form distorted NSr3Sc3 octahedra that share corners with three equivalent N(4)Sr2Sc3 square pyramids,  an edgeedge with one N(1)Sr3Sc3 octahedra, and  an edgeedge with one N(4)Sr2Sc3 square pyramid. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one Sc(2), and one Sc(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Sc(1) atoms. In the fourth N site, N(4) is bonded to one Sr(1), one Sr(2), one Sc(3), and two equivalent Sc(2) atoms to form distorted NSr2Sc3 square pyramids that share corners with three equivalent N(1)Sr3Sc3 octahedra,  an edgeedge with one N(1)Sr3Sc3 octahedra, and  an edgeedge with one N(4)Sr2Sc3 square pyramid. The corner-sharing octahedral tilt angles range from 18-62°. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(2), one Sc(1), and one Sc(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Sc3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.230
_cell_length_b   7.815
_cell_length_c   9.155
_cell_angle_alpha   108.251
_cell_angle_beta   105.623
_cell_angle_gamma   98.361
_symmetry_Int_Tables_number   1
_cell_volume   394.548
_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  0.778  0.433  0.598  1.0
  Sr  Sr1  1  0.222  0.567  0.402  1.0
  Sr  Sr2  1  0.676  0.854  0.891  1.0
  Sr  Sr3  1  0.324  0.146  0.109  1.0
  Sr  Sr4  1  0.677  0.625  0.202  1.0
  Sr  Sr5  1  0.323  0.375  0.798  1.0
  Sc  Sc6  1  0.896  0.308  0.965  1.0
  Sc  Sc7  1  0.104  0.692  0.035  1.0
  Sc  Sc8  1  0.718  0.961  0.574  1.0
  Sc  Sc9  1  0.282  0.039  0.426  1.0
  Sc  Sc10  1  0.139  0.868  0.709  1.0
  Sc  Sc11  1  0.861  0.132  0.291  1.0
  N  N12  1  0.991  0.091  0.803  1.0
  N  N13  1  0.009  0.909  0.197  1.0
  N  N14  1  0.826  0.710  0.514  1.0
  N  N15  1  0.174  0.290  0.486  1.0
  N  N16  1  0.769  0.514  0.888  1.0
  N  N17  1  0.231  0.486  0.112  1.0
  N  N18  1  0.397  0.921  0.607  1.0
  N  N19  1  0.603  0.079  0.393  1.0
  N  N20  1  0.268  0.756  0.882  1.0
  N  N21  1  0.732  0.244  0.118  1.0
[/CIF]
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The material structure described by Sr3Sc3N5 is Aluminum carbonitride-like structured and 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 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(5), and two equivalent N(3) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing ScN4 tetrahedra. In the second Sc site, Sc(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing ScN4 tetrahedra. In the third Sc site, Sc(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing ScN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sr(3), two equivalent Sr(2), one Sc(1), one Sc(2), and one Sc(3) atom to form distorted NSr3Sc3 octahedra that share corners with three equivalent N(4)Sr2Sc3 square pyramids,  an edgeedge with one N(1)Sr3Sc3 octahedra, and  an edgeedge with one N(4)Sr2Sc3 square pyramid. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one Sc(2), and one Sc(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Sc(1) atoms. In the fourth N site, N(4) is bonded to one Sr(1), one Sr(2), one Sc(3), and two equivalent Sc(2) atoms to form distorted NSr2Sc3 square pyramids that share corners with three equivalent N(1)Sr3Sc3 octahedra,  an edgeedge with one N(1)Sr3Sc3 octahedra, and  an edgeedge with one N(4)Sr2Sc3 square pyramid. The corner-sharing octahedral tilt angles range from 18-62°. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(2), one Sc(1), and one Sc(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Sc3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.230
_cell_length_b   7.815
_cell_length_c   9.155
_cell_angle_alpha   108.251
_cell_angle_beta   105.623
_cell_angle_gamma   98.361
_symmetry_Int_Tables_number   1
_cell_volume   394.548
_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  0.778  0.433  0.598  1.0
  Sr  Sr1  1  0.222  0.567  0.402  1.0
  Sr  Sr2  1  0.676  0.854  0.891  1.0
  Sr  Sr3  1  0.324  0.146  0.109  1.0
  Sr  Sr4  1  0.677  0.625  0.202  1.0
  Sr  Sr5  1  0.323  0.375  0.798  1.0
  Sc  Sc6  1  0.896  0.308  0.965  1.0
  Sc  Sc7  1  0.104  0.692  0.035  1.0
  Sc  Sc8  1  0.718  0.961  0.574  1.0
  Sc  Sc9  1  0.282  0.039  0.426  1.0
  Sc  Sc10  1  0.139  0.868  0.709  1.0
  Sc  Sc11  1  0.861  0.132  0.291  1.0
  N  N12  1  0.991  0.091  0.803  1.0
  N  N13  1  0.009  0.909  0.197  1.0
  N  N14  1  0.826  0.710  0.514  1.0
  N  N15  1  0.174  0.290  0.486  1.0
  N  N16  1  0.769  0.514  0.888  1.0
  N  N17  1  0.231  0.486  0.112  1.0
  N  N18  1  0.397  0.921  0.607  1.0
  N  N19  1  0.603  0.079  0.393  1.0
  N  N20  1  0.268  0.756  0.882  1.0
  N  N21  1  0.732  0.244  0.118  1.0
[/CIF]
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