The structure described by Ca3Sc3N5 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(1) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(3), and one N(5) atom. 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 distorted corner and edge-sharing ScN4 trigonal pyramids. 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 distorted corner and edge-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 corner and edge-sharing ScN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), two equivalent Ca(2), one Sc(1), one Sc(2), and one Sc(3) atom to form distorted NCa3Sc3 octahedra that share corners with three equivalent N(4)Ca2Sc3 square pyramids,  a cornercorner with one N(2)Ca3Sc2 trigonal bipyramid,  an edgeedge with one N(1)Ca3Sc3 octahedra,  an edgeedge with one N(4)Ca2Sc3 square pyramid, and  an edgeedge with one N(2)Ca3Sc2 trigonal bipyramid. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Sc(2), and one Sc(3) atom to form distorted NCa3Sc2 trigonal bipyramids that share  a cornercorner with one N(1)Ca3Sc3 octahedra, corners with three equivalent N(4)Ca2Sc3 square pyramids,  an edgeedge with one N(1)Ca3Sc3 octahedra,  an edgeedge with one N(4)Ca2Sc3 square pyramid, and  an edgeedge with one N(2)Ca3Sc2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 91°. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and two equivalent Sc(1) atoms. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one Sc(3), and two equivalent Sc(2) atoms to form distorted NCa2Sc3 square pyramids that share corners with three equivalent N(1)Ca3Sc3 octahedra, corners with three equivalent N(2)Ca3Sc2 trigonal bipyramids,  an edgeedge with one N(1)Ca3Sc3 octahedra,  an edgeedge with one N(4)Ca2Sc3 square pyramid, and  an edgeedge with one N(2)Ca3Sc2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-54°. In the fifth N site, N(5) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Sc(1), and one Sc(3) atom. is represented by the CIF file [CIF]
data_Ca3Sc3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.193
_cell_length_b   7.381
_cell_length_c   8.792
_cell_angle_alpha   106.142
_cell_angle_beta   108.572
_cell_angle_gamma   97.317
_symmetry_Int_Tables_number   1
_cell_volume   355.525
_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
  Ca  Ca0  1  0.797  0.435  0.589  1.0
  Ca  Ca1  1  0.203  0.565  0.411  1.0
  Ca  Ca2  1  0.686  0.842  0.888  1.0
  Ca  Ca3  1  0.314  0.158  0.112  1.0
  Ca  Ca4  1  0.655  0.605  0.198  1.0
  Ca  Ca5  1  0.345  0.395  0.802  1.0
  Sc  Sc6  1  0.883  0.304  0.960  1.0
  Sc  Sc7  1  0.117  0.696  0.040  1.0
  Sc  Sc8  1  0.730  0.954  0.568  1.0
  Sc  Sc9  1  0.270  0.046  0.432  1.0
  Sc  Sc10  1  0.169  0.863  0.722  1.0
  Sc  Sc11  1  0.831  0.137  0.278  1.0
  N  N12  1  0.998  0.077  0.815  1.0
  N  N13  1  0.002  0.923  0.185  1.0
  N  N14  1  0.866  0.706  0.499  1.0
  N  N15  1  0.134  0.294  0.501  1.0
  N  N16  1  0.775  0.521  0.864  1.0
  N  N17  1  0.225  0.479  0.136  1.0
  N  N18  1  0.420  0.899  0.610  1.0
  N  N19  1  0.580  0.101  0.390  1.0
  N  N20  1  0.319  0.735  0.900  1.0
  N  N21  1  0.681  0.265  0.100  1.0
[/CIF]
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The structure described by Ca3Sc3N5 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(1) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(3), and one N(5) atom. 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 distorted corner and edge-sharing ScN4 trigonal pyramids. 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 distorted corner and edge-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 corner and edge-sharing ScN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), two equivalent Ca(2), one Sc(1), one Sc(2), and one Sc(3) atom to form distorted NCa3Sc3 octahedra that share corners with three equivalent N(4)Ca2Sc3 square pyramids,  a cornercorner with one N(2)Ca3Sc2 trigonal bipyramid,  an edgeedge with one N(1)Ca3Sc3 octahedra,  an edgeedge with one N(4)Ca2Sc3 square pyramid, and  an edgeedge with one N(2)Ca3Sc2 trigonal bipyramid. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Sc(2), and one Sc(3) atom to form distorted NCa3Sc2 trigonal bipyramids that share  a cornercorner with one N(1)Ca3Sc3 octahedra, corners with three equivalent N(4)Ca2Sc3 square pyramids,  an edgeedge with one N(1)Ca3Sc3 octahedra,  an edgeedge with one N(4)Ca2Sc3 square pyramid, and  an edgeedge with one N(2)Ca3Sc2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 91°. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and two equivalent Sc(1) atoms. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one Sc(3), and two equivalent Sc(2) atoms to form distorted NCa2Sc3 square pyramids that share corners with three equivalent N(1)Ca3Sc3 octahedra, corners with three equivalent N(2)Ca3Sc2 trigonal bipyramids,  an edgeedge with one N(1)Ca3Sc3 octahedra,  an edgeedge with one N(4)Ca2Sc3 square pyramid, and  an edgeedge with one N(2)Ca3Sc2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-54°. In the fifth N site, N(5) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Sc(1), and one Sc(3) atom. is represented by the CIF file [CIF]
data_Ca3Sc3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.193
_cell_length_b   7.381
_cell_length_c   8.792
_cell_angle_alpha   106.142
_cell_angle_beta   108.572
_cell_angle_gamma   97.317
_symmetry_Int_Tables_number   1
_cell_volume   355.525
_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
  Ca  Ca0  1  0.797  0.435  0.589  1.0
  Ca  Ca1  1  0.203  0.565  0.411  1.0
  Ca  Ca2  1  0.686  0.842  0.888  1.0
  Ca  Ca3  1  0.314  0.158  0.112  1.0
  Ca  Ca4  1  0.655  0.605  0.198  1.0
  Ca  Ca5  1  0.345  0.395  0.802  1.0
  Sc  Sc6  1  0.883  0.304  0.960  1.0
  Sc  Sc7  1  0.117  0.696  0.040  1.0
  Sc  Sc8  1  0.730  0.954  0.568  1.0
  Sc  Sc9  1  0.270  0.046  0.432  1.0
  Sc  Sc10  1  0.169  0.863  0.722  1.0
  Sc  Sc11  1  0.831  0.137  0.278  1.0
  N  N12  1  0.998  0.077  0.815  1.0
  N  N13  1  0.002  0.923  0.185  1.0
  N  N14  1  0.866  0.706  0.499  1.0
  N  N15  1  0.134  0.294  0.501  1.0
  N  N16  1  0.775  0.521  0.864  1.0
  N  N17  1  0.225  0.479  0.136  1.0
  N  N18  1  0.420  0.899  0.610  1.0
  N  N19  1  0.580  0.101  0.390  1.0
  N  N20  1  0.319  0.735  0.900  1.0
  N  N21  1  0.681  0.265  0.100  1.0
[/CIF]
.