The crystal structure described by Sc5Zr4N10 crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms to form ScN6 octahedra that share  a cornercorner with one Sc(3)N6 octahedra, corners with two equivalent Zr(1)N6 octahedra, corners with three equivalent Sc(1)N6 octahedra, edges with two equivalent Sc(3)N6 octahedra, edges with two equivalent Zr(1)N6 octahedra, edges with three equivalent Zr(2)N6 octahedra, and edges with four equivalent Sc(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Sc site, Sc(2) is bonded to one N(1), one N(3), one N(4), and three equivalent N(2) atoms to form ScN6 octahedra that share corners with two equivalent Zr(2)N6 octahedra, corners with three equivalent Sc(2)N6 octahedra,  an edgeedge with one Zr(1)N6 octahedra, edges with two equivalent Sc(2)N6 octahedra, edges with two equivalent Zr(2)N6 octahedra, edges with three equivalent Sc(3)N6 octahedra, and edges with four equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Sc site, Sc(3) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms to form ScN6 octahedra that share corners with two equivalent Sc(1)N6 octahedra, corners with two equivalent Sc(3)N6 octahedra, corners with two equivalent Zr(1)N6 octahedra, edges with two equivalent Zr(2)N6 octahedra, edges with four equivalent Sc(1)N6 octahedra, and edges with six equivalent Sc(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(3), one N(6), and three equivalent N(5) atoms to form ZrN6 octahedra that share  a cornercorner with one Sc(3)N6 octahedra, corners with two equivalent Sc(1)N6 octahedra, corners with three equivalent Zr(1)N6 octahedra,  an edgeedge with one Sc(2)N6 octahedra, edges with two equivalent Sc(1)N6 octahedra, edges with two equivalent Zr(1)N6 octahedra, and edges with four equivalent Zr(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Zr site, Zr(2) is bonded to one N(1), one N(2), one N(5), one N(6), and two equivalent N(3) atoms to form ZrN6 octahedra that share corners with two equivalent Sc(2)N6 octahedra, corners with three equivalent Zr(2)N6 octahedra,  an edgeedge with one Sc(3)N6 octahedra, edges with two equivalent Sc(2)N6 octahedra, edges with three equivalent Sc(1)N6 octahedra, and edges with four equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are six inequivalent N sites. In the first N site, N(1) is bonded to one Sc(2), one Sc(3), two equivalent Sc(1), one Zr(1), and one Zr(2) atom to form NZr2Sc4 octahedra that share  a cornercorner with one N(4)Sc6 octahedra, corners with three equivalent N(1)Zr2Sc4 octahedra, corners with two equivalent N(5)Zr4Sc square pyramids, edges with two equivalent N(4)Sc6 octahedra, edges with four equivalent N(2)ZrSc5 octahedra, edges with two equivalent N(5)Zr4Sc square pyramids, and edges with three equivalent N(3)Zr3Sc2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the second N site, N(2) is bonded to one Sc(1), one Sc(3), three equivalent Sc(2), and one Zr(2) atom to form NZrSc5 octahedra that share corners with three equivalent N(2)ZrSc5 octahedra, corners with two equivalent N(3)Zr3Sc2 square pyramids, edges with two equivalent N(2)ZrSc5 octahedra, edges with three equivalent N(4)Sc6 octahedra, edges with four equivalent N(1)Zr2Sc4 octahedra,  an edgeedge with one N(5)Zr4Sc square pyramid, and edges with two equivalent N(3)Zr3Sc2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the third N site, N(3) is bonded to one Sc(1), one Sc(2), one Zr(1), and two equivalent Zr(2) atoms to form NZr3Sc2 square pyramids that share corners with two equivalent N(2)ZrSc5 octahedra, corners with two equivalent N(3)Zr3Sc2 square pyramids, corners with two equivalent N(5)Zr4Sc square pyramids,  an edgeedge with one N(4)Sc6 octahedra, edges with two equivalent N(2)ZrSc5 octahedra, edges with three equivalent N(1)Zr2Sc4 octahedra, and edges with two equivalent N(5)Zr4Sc square pyramids. The corner-sharing octahedral tilt angles range from 2-4°. In the fourth N site, N(4) is bonded to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Sc(3) atoms to form NSc6 octahedra that share corners with two equivalent N(4)Sc6 octahedra, corners with two equivalent N(1)Zr2Sc4 octahedra, corners with two equivalent N(5)Zr4Sc square pyramids, edges with four equivalent N(1)Zr2Sc4 octahedra, edges with six equivalent N(2)ZrSc5 octahedra, and edges with two equivalent N(3)Zr3Sc2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth N site, N(5) is bonded to one Sc(1), one Zr(2), and three equivalent Zr(1) atoms to form NZr4Sc square pyramids that share  a cornercorner with one N(4)Sc6 octahedra, corners with two equivalent N(1)Zr2Sc4 octahedra, corners with two equivalent N(3)Zr3Sc2 square pyramids, corners with two equivalent N(5)Zr4Sc square pyramids,  an edgeedge with one N(2)ZrSc5 octahedra, edges with two equivalent N(1)Zr2Sc4 octahedra, edges with two equivalent N(3)Zr3Sc2 square pyramids, and edges with two equivalent N(5)Zr4Sc square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth N site, N(6) is bonded in a square co-planar geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr4Sc5N10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   5.562
_cell_length_c   10.162
_cell_angle_alpha   89.928
_cell_angle_beta   89.928
_cell_angle_gamma   47.555
_symmetry_Int_Tables_number   1
_cell_volume   231.999
_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
  Zr  Zr0  1  0.699  0.699  0.097  1.0
  Zr  Zr1  1  0.406  0.406  0.195  1.0
  Zr  Zr2  1  0.594  0.594  0.805  1.0
  Zr  Zr3  1  0.301  0.301  0.903  1.0
  Sc  Sc4  1  0.100  0.100  0.299  1.0
  Sc  Sc5  1  0.802  0.802  0.404  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Sc  Sc7  1  0.198  0.198  0.596  1.0
  Sc  Sc8  1  0.900  0.900  0.701  1.0
  N  N9  1  0.401  0.401  0.703  1.0
  N  N10  1  0.301  0.301  0.400  1.0
  N  N11  1  0.107  0.107  0.788  1.0
  N  N12  1  0.000  0.000  0.500  1.0
  N  N13  1  0.699  0.699  0.600  1.0
  N  N14  1  0.893  0.893  0.212  1.0
  N  N15  1  0.599  0.599  0.297  1.0
  N  N16  1  0.784  0.784  0.896  1.0
  N  N17  1  0.500  0.500  0.000  1.0
  N  N18  1  0.216  0.216  0.104  1.0
[/CIF]
.
The crystal structure described by Sc5Zr4N10 crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms to form ScN6 octahedra that share  a cornercorner with one Sc(3)N6 octahedra, corners with two equivalent Zr(1)N6 octahedra, corners with three equivalent Sc(1)N6 octahedra, edges with two equivalent Sc(3)N6 octahedra, edges with two equivalent Zr(1)N6 octahedra, edges with three equivalent Zr(2)N6 octahedra, and edges with four equivalent Sc(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Sc site, Sc(2) is bonded to one N(1), one N(3), one N(4), and three equivalent N(2) atoms to form ScN6 octahedra that share corners with two equivalent Zr(2)N6 octahedra, corners with three equivalent Sc(2)N6 octahedra,  an edgeedge with one Zr(1)N6 octahedra, edges with two equivalent Sc(2)N6 octahedra, edges with two equivalent Zr(2)N6 octahedra, edges with three equivalent Sc(3)N6 octahedra, and edges with four equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Sc site, Sc(3) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms to form ScN6 octahedra that share corners with two equivalent Sc(1)N6 octahedra, corners with two equivalent Sc(3)N6 octahedra, corners with two equivalent Zr(1)N6 octahedra, edges with two equivalent Zr(2)N6 octahedra, edges with four equivalent Sc(1)N6 octahedra, and edges with six equivalent Sc(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(3), one N(6), and three equivalent N(5) atoms to form ZrN6 octahedra that share  a cornercorner with one Sc(3)N6 octahedra, corners with two equivalent Sc(1)N6 octahedra, corners with three equivalent Zr(1)N6 octahedra,  an edgeedge with one Sc(2)N6 octahedra, edges with two equivalent Sc(1)N6 octahedra, edges with two equivalent Zr(1)N6 octahedra, and edges with four equivalent Zr(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Zr site, Zr(2) is bonded to one N(1), one N(2), one N(5), one N(6), and two equivalent N(3) atoms to form ZrN6 octahedra that share corners with two equivalent Sc(2)N6 octahedra, corners with three equivalent Zr(2)N6 octahedra,  an edgeedge with one Sc(3)N6 octahedra, edges with two equivalent Sc(2)N6 octahedra, edges with three equivalent Sc(1)N6 octahedra, and edges with four equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are six inequivalent N sites. In the first N site, N(1) is bonded to one Sc(2), one Sc(3), two equivalent Sc(1), one Zr(1), and one Zr(2) atom to form NZr2Sc4 octahedra that share  a cornercorner with one N(4)Sc6 octahedra, corners with three equivalent N(1)Zr2Sc4 octahedra, corners with two equivalent N(5)Zr4Sc square pyramids, edges with two equivalent N(4)Sc6 octahedra, edges with four equivalent N(2)ZrSc5 octahedra, edges with two equivalent N(5)Zr4Sc square pyramids, and edges with three equivalent N(3)Zr3Sc2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the second N site, N(2) is bonded to one Sc(1), one Sc(3), three equivalent Sc(2), and one Zr(2) atom to form NZrSc5 octahedra that share corners with three equivalent N(2)ZrSc5 octahedra, corners with two equivalent N(3)Zr3Sc2 square pyramids, edges with two equivalent N(2)ZrSc5 octahedra, edges with three equivalent N(4)Sc6 octahedra, edges with four equivalent N(1)Zr2Sc4 octahedra,  an edgeedge with one N(5)Zr4Sc square pyramid, and edges with two equivalent N(3)Zr3Sc2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the third N site, N(3) is bonded to one Sc(1), one Sc(2), one Zr(1), and two equivalent Zr(2) atoms to form NZr3Sc2 square pyramids that share corners with two equivalent N(2)ZrSc5 octahedra, corners with two equivalent N(3)Zr3Sc2 square pyramids, corners with two equivalent N(5)Zr4Sc square pyramids,  an edgeedge with one N(4)Sc6 octahedra, edges with two equivalent N(2)ZrSc5 octahedra, edges with three equivalent N(1)Zr2Sc4 octahedra, and edges with two equivalent N(5)Zr4Sc square pyramids. The corner-sharing octahedral tilt angles range from 2-4°. In the fourth N site, N(4) is bonded to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Sc(3) atoms to form NSc6 octahedra that share corners with two equivalent N(4)Sc6 octahedra, corners with two equivalent N(1)Zr2Sc4 octahedra, corners with two equivalent N(5)Zr4Sc square pyramids, edges with four equivalent N(1)Zr2Sc4 octahedra, edges with six equivalent N(2)ZrSc5 octahedra, and edges with two equivalent N(3)Zr3Sc2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth N site, N(5) is bonded to one Sc(1), one Zr(2), and three equivalent Zr(1) atoms to form NZr4Sc square pyramids that share  a cornercorner with one N(4)Sc6 octahedra, corners with two equivalent N(1)Zr2Sc4 octahedra, corners with two equivalent N(3)Zr3Sc2 square pyramids, corners with two equivalent N(5)Zr4Sc square pyramids,  an edgeedge with one N(2)ZrSc5 octahedra, edges with two equivalent N(1)Zr2Sc4 octahedra, edges with two equivalent N(3)Zr3Sc2 square pyramids, and edges with two equivalent N(5)Zr4Sc square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth N site, N(6) is bonded in a square co-planar geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr4Sc5N10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   5.562
_cell_length_c   10.162
_cell_angle_alpha   89.928
_cell_angle_beta   89.928
_cell_angle_gamma   47.555
_symmetry_Int_Tables_number   1
_cell_volume   231.999
_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
  Zr  Zr0  1  0.699  0.699  0.097  1.0
  Zr  Zr1  1  0.406  0.406  0.195  1.0
  Zr  Zr2  1  0.594  0.594  0.805  1.0
  Zr  Zr3  1  0.301  0.301  0.903  1.0
  Sc  Sc4  1  0.100  0.100  0.299  1.0
  Sc  Sc5  1  0.802  0.802  0.404  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Sc  Sc7  1  0.198  0.198  0.596  1.0
  Sc  Sc8  1  0.900  0.900  0.701  1.0
  N  N9  1  0.401  0.401  0.703  1.0
  N  N10  1  0.301  0.301  0.400  1.0
  N  N11  1  0.107  0.107  0.788  1.0
  N  N12  1  0.000  0.000  0.500  1.0
  N  N13  1  0.699  0.699  0.600  1.0
  N  N14  1  0.893  0.893  0.212  1.0
  N  N15  1  0.599  0.599  0.297  1.0
  N  N16  1  0.784  0.784  0.896  1.0
  N  N17  1  0.500  0.500  0.000  1.0
  N  N18  1  0.216  0.216  0.104  1.0
[/CIF]
.