The material structure described by Sc6N2O5 crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1), one O(2), one O(3), and two equivalent O(1) atoms to form ScN2O4 octahedra that share  a cornercorner with one Sc(3)N3O3 octahedra,  a cornercorner with one Sc(2)NO5 octahedra, corners with three equivalent Sc(1)N2O4 octahedra,  an edgeedge with one Sc(1)N2O4 octahedra, edges with four equivalent Sc(2)NO5 octahedra, and edges with five equivalent Sc(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Sc site, Sc(2) is bonded to one N(1), one O(1), one O(2), and three equivalent O(3) atoms to form ScNO5 octahedra that share  a cornercorner with one Sc(1)N2O4 octahedra, corners with two equivalent Sc(3)N3O3 octahedra, corners with three equivalent Sc(2)NO5 octahedra, edges with two equivalent Sc(2)NO5 octahedra, edges with three equivalent Sc(3)N3O3 octahedra, and edges with four equivalent Sc(1)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third Sc site, Sc(3) is bonded to three equivalent N(1), one O(3), and two equivalent O(1) atoms to form ScN3O3 octahedra that share  a cornercorner with one Sc(1)N2O4 octahedra, corners with two equivalent Sc(3)N3O3 octahedra, corners with two equivalent Sc(2)NO5 octahedra, edges with three equivalent Sc(3)N3O3 octahedra, edges with three equivalent Sc(2)NO5 octahedra, and edges with five equivalent Sc(1)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. N(1) is bonded to one Sc(2), two equivalent Sc(1), and three equivalent Sc(3) atoms to form NSc6 octahedra that share corners with two equivalent N(1)Sc6 octahedra,  a cornercorner with one O(1)Sc5 square pyramid, corners with two equivalent O(3)Sc5 square pyramids, edges with three equivalent N(1)Sc6 octahedra, edges with three equivalent O(3)Sc5 square pyramids, and edges with five equivalent O(1)Sc5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sc(2), two equivalent Sc(1), and two equivalent Sc(3) atoms to form OSc5 square pyramids that share  a cornercorner with one N(1)Sc6 octahedra, corners with two equivalent O(1)Sc5 square pyramids, corners with three equivalent O(3)Sc5 square pyramids, edges with five equivalent N(1)Sc6 octahedra,  an edgeedge with one O(1)Sc5 square pyramid, and edges with two equivalent O(3)Sc5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. In the third O site, O(3) is bonded to one Sc(1), one Sc(3), and three equivalent Sc(2) atoms to form OSc5 square pyramids that share corners with two equivalent N(1)Sc6 octahedra, corners with two equivalent O(3)Sc5 square pyramids, corners with three equivalent O(1)Sc5 square pyramids, edges with three equivalent N(1)Sc6 octahedra, edges with two equivalent O(1)Sc5 square pyramids, and edges with two equivalent O(3)Sc5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Sc6N2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.994
_cell_length_b   4.399
_cell_length_c   5.448
_cell_angle_alpha   66.189
_cell_angle_beta   97.779
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.649
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.283  0.565  0.871  1.0
  Sc  Sc1  1  0.138  0.292  0.416  1.0
  Sc  Sc2  1  0.578  0.146  0.709  1.0
  Sc  Sc3  1  0.422  0.854  0.291  1.0
  Sc  Sc4  1  0.862  0.708  0.584  1.0
  Sc  Sc5  1  0.717  0.435  0.129  1.0
  N  N6  1  0.426  0.358  0.285  1.0
  N  N7  1  0.574  0.642  0.715  1.0
  O  O8  1  0.297  0.078  0.845  1.0
  O  O9  1  0.000  0.500  0.000  1.0
  O  O10  1  0.145  0.773  0.454  1.0
  O  O11  1  0.855  0.227  0.546  1.0
  O  O12  1  0.703  0.922  0.155  1.0
[/CIF]
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The material structure described by Sc6N2O5 crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1), one O(2), one O(3), and two equivalent O(1) atoms to form ScN2O4 octahedra that share  a cornercorner with one Sc(3)N3O3 octahedra,  a cornercorner with one Sc(2)NO5 octahedra, corners with three equivalent Sc(1)N2O4 octahedra,  an edgeedge with one Sc(1)N2O4 octahedra, edges with four equivalent Sc(2)NO5 octahedra, and edges with five equivalent Sc(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Sc site, Sc(2) is bonded to one N(1), one O(1), one O(2), and three equivalent O(3) atoms to form ScNO5 octahedra that share  a cornercorner with one Sc(1)N2O4 octahedra, corners with two equivalent Sc(3)N3O3 octahedra, corners with three equivalent Sc(2)NO5 octahedra, edges with two equivalent Sc(2)NO5 octahedra, edges with three equivalent Sc(3)N3O3 octahedra, and edges with four equivalent Sc(1)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third Sc site, Sc(3) is bonded to three equivalent N(1), one O(3), and two equivalent O(1) atoms to form ScN3O3 octahedra that share  a cornercorner with one Sc(1)N2O4 octahedra, corners with two equivalent Sc(3)N3O3 octahedra, corners with two equivalent Sc(2)NO5 octahedra, edges with three equivalent Sc(3)N3O3 octahedra, edges with three equivalent Sc(2)NO5 octahedra, and edges with five equivalent Sc(1)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. N(1) is bonded to one Sc(2), two equivalent Sc(1), and three equivalent Sc(3) atoms to form NSc6 octahedra that share corners with two equivalent N(1)Sc6 octahedra,  a cornercorner with one O(1)Sc5 square pyramid, corners with two equivalent O(3)Sc5 square pyramids, edges with three equivalent N(1)Sc6 octahedra, edges with three equivalent O(3)Sc5 square pyramids, and edges with five equivalent O(1)Sc5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sc(2), two equivalent Sc(1), and two equivalent Sc(3) atoms to form OSc5 square pyramids that share  a cornercorner with one N(1)Sc6 octahedra, corners with two equivalent O(1)Sc5 square pyramids, corners with three equivalent O(3)Sc5 square pyramids, edges with five equivalent N(1)Sc6 octahedra,  an edgeedge with one O(1)Sc5 square pyramid, and edges with two equivalent O(3)Sc5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. In the third O site, O(3) is bonded to one Sc(1), one Sc(3), and three equivalent Sc(2) atoms to form OSc5 square pyramids that share corners with two equivalent N(1)Sc6 octahedra, corners with two equivalent O(3)Sc5 square pyramids, corners with three equivalent O(1)Sc5 square pyramids, edges with three equivalent N(1)Sc6 octahedra, edges with two equivalent O(1)Sc5 square pyramids, and edges with two equivalent O(3)Sc5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Sc6N2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.994
_cell_length_b   4.399
_cell_length_c   5.448
_cell_angle_alpha   66.189
_cell_angle_beta   97.779
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.649
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.283  0.565  0.871  1.0
  Sc  Sc1  1  0.138  0.292  0.416  1.0
  Sc  Sc2  1  0.578  0.146  0.709  1.0
  Sc  Sc3  1  0.422  0.854  0.291  1.0
  Sc  Sc4  1  0.862  0.708  0.584  1.0
  Sc  Sc5  1  0.717  0.435  0.129  1.0
  N  N6  1  0.426  0.358  0.285  1.0
  N  N7  1  0.574  0.642  0.715  1.0
  O  O8  1  0.297  0.078  0.845  1.0
  O  O9  1  0.000  0.500  0.000  1.0
  O  O10  1  0.145  0.773  0.454  1.0
  O  O11  1  0.855  0.227  0.546  1.0
  O  O12  1  0.703  0.922  0.155  1.0
[/CIF]
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