The crystal structure described by Ca3Sc2N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing ScN4 tetrahedra. In the second Sc site, Sc(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing ScN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Sc(1), and one Sc(2) atom to form distorted NCa4Sc2 octahedra that share corners with three equivalent N(1)Ca4Sc2 octahedra, corners with six equivalent N(2)Ca2Sc2 trigonal pyramids, edges with two equivalent N(1)Ca4Sc2 octahedra,  an edgeedge with one N(2)Ca2Sc2 trigonal pyramid, and  a faceface with one N(1)Ca4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 33-78°. In the second N site, N(2) is bonded to two equivalent Ca(1), one Sc(1), and one Sc(2) atom to form distorted NCa2Sc2 trigonal pyramids that share corners with six equivalent N(1)Ca4Sc2 octahedra, corners with four equivalent N(2)Ca2Sc2 trigonal pyramids, and  an edgeedge with one N(1)Ca4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 51-78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Sc2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.887
_cell_length_b   11.285
_cell_length_c   9.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   619.983
_cell_formula_units_Z   4
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  0.646  0.168  0.401  1.0
  Ca  Ca1  1  0.854  0.832  0.401  1.0
  Ca  Ca2  1  0.646  0.332  0.099  1.0
  Ca  Ca3  1  0.854  0.668  0.099  1.0
  Ca  Ca4  1  0.354  0.832  0.599  1.0
  Ca  Ca5  1  0.146  0.168  0.599  1.0
  Ca  Ca6  1  0.354  0.668  0.901  1.0
  Ca  Ca7  1  0.146  0.332  0.901  1.0
  Ca  Ca8  1  0.750  0.500  0.425  1.0
  Ca  Ca9  1  0.750  0.000  0.075  1.0
  Ca  Ca10  1  0.250  0.500  0.575  1.0
  Ca  Ca11  1  0.250  0.000  0.925  1.0
  Sc  Sc12  1  0.750  0.500  0.773  1.0
  Sc  Sc13  1  0.750  0.000  0.727  1.0
  Sc  Sc14  1  0.250  0.500  0.227  1.0
  Sc  Sc15  1  0.250  0.000  0.273  1.0
  Sc  Sc16  1  0.694  0.250  0.750  1.0
  Sc  Sc17  1  0.806  0.750  0.750  1.0
  Sc  Sc18  1  0.306  0.750  0.250  1.0
  Sc  Sc19  1  0.194  0.250  0.250  1.0
  N  N20  1  0.933  0.373  0.651  1.0
  N  N21  1  0.567  0.627  0.651  1.0
  N  N22  1  0.933  0.127  0.849  1.0
  N  N23  1  0.567  0.873  0.849  1.0
  N  N24  1  0.067  0.627  0.349  1.0
  N  N25  1  0.433  0.373  0.349  1.0
  N  N26  1  0.067  0.873  0.151  1.0
  N  N27  1  0.433  0.127  0.151  1.0
  N  N28  1  0.525  0.378  0.866  1.0
  N  N29  1  0.975  0.622  0.866  1.0
  N  N30  1  0.525  0.122  0.634  1.0
  N  N31  1  0.975  0.878  0.634  1.0
  N  N32  1  0.475  0.622  0.134  1.0
  N  N33  1  0.025  0.378  0.134  1.0
  N  N34  1  0.475  0.878  0.366  1.0
  N  N35  1  0.025  0.122  0.366  1.0
[/CIF]
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The crystal structure described by Ca3Sc2N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing ScN4 tetrahedra. In the second Sc site, Sc(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing ScN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Sc(1), and one Sc(2) atom to form distorted NCa4Sc2 octahedra that share corners with three equivalent N(1)Ca4Sc2 octahedra, corners with six equivalent N(2)Ca2Sc2 trigonal pyramids, edges with two equivalent N(1)Ca4Sc2 octahedra,  an edgeedge with one N(2)Ca2Sc2 trigonal pyramid, and  a faceface with one N(1)Ca4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 33-78°. In the second N site, N(2) is bonded to two equivalent Ca(1), one Sc(1), and one Sc(2) atom to form distorted NCa2Sc2 trigonal pyramids that share corners with six equivalent N(1)Ca4Sc2 octahedra, corners with four equivalent N(2)Ca2Sc2 trigonal pyramids, and  an edgeedge with one N(1)Ca4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 51-78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Sc2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.887
_cell_length_b   11.285
_cell_length_c   9.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   619.983
_cell_formula_units_Z   4
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  0.646  0.168  0.401  1.0
  Ca  Ca1  1  0.854  0.832  0.401  1.0
  Ca  Ca2  1  0.646  0.332  0.099  1.0
  Ca  Ca3  1  0.854  0.668  0.099  1.0
  Ca  Ca4  1  0.354  0.832  0.599  1.0
  Ca  Ca5  1  0.146  0.168  0.599  1.0
  Ca  Ca6  1  0.354  0.668  0.901  1.0
  Ca  Ca7  1  0.146  0.332  0.901  1.0
  Ca  Ca8  1  0.750  0.500  0.425  1.0
  Ca  Ca9  1  0.750  0.000  0.075  1.0
  Ca  Ca10  1  0.250  0.500  0.575  1.0
  Ca  Ca11  1  0.250  0.000  0.925  1.0
  Sc  Sc12  1  0.750  0.500  0.773  1.0
  Sc  Sc13  1  0.750  0.000  0.727  1.0
  Sc  Sc14  1  0.250  0.500  0.227  1.0
  Sc  Sc15  1  0.250  0.000  0.273  1.0
  Sc  Sc16  1  0.694  0.250  0.750  1.0
  Sc  Sc17  1  0.806  0.750  0.750  1.0
  Sc  Sc18  1  0.306  0.750  0.250  1.0
  Sc  Sc19  1  0.194  0.250  0.250  1.0
  N  N20  1  0.933  0.373  0.651  1.0
  N  N21  1  0.567  0.627  0.651  1.0
  N  N22  1  0.933  0.127  0.849  1.0
  N  N23  1  0.567  0.873  0.849  1.0
  N  N24  1  0.067  0.627  0.349  1.0
  N  N25  1  0.433  0.373  0.349  1.0
  N  N26  1  0.067  0.873  0.151  1.0
  N  N27  1  0.433  0.127  0.151  1.0
  N  N28  1  0.525  0.378  0.866  1.0
  N  N29  1  0.975  0.622  0.866  1.0
  N  N30  1  0.525  0.122  0.634  1.0
  N  N31  1  0.975  0.878  0.634  1.0
  N  N32  1  0.475  0.622  0.134  1.0
  N  N33  1  0.025  0.378  0.134  1.0
  N  N34  1  0.475  0.878  0.366  1.0
  N  N35  1  0.025  0.122  0.366  1.0
[/CIF]
.