The structure described by Sc4Zr3N8 crystallizes in the trigonal R-3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent N(1) atoms to form a mixture of corner and edge-sharing ScN4 trigonal pyramids. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one N(1), three equivalent N(2), and three equivalent N(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one N(2), three equivalent N(3), and three equivalent N(4) atoms. In the second Zr site, Zr(2) is bonded to six equivalent N(4) atoms to form edge-sharing ZrN6 octahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Sc(2) and four equivalent Sc(1) atoms to form a mixture of corner and edge-sharing NSc5 trigonal bipyramids. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to three equivalent Sc(2) and one Zr(1) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc(2) and three equivalent Zr(1) atoms. In the fourth N site, N(4) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of corner and edge-sharing NZr6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Zr3Sc4N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.842
_cell_length_b   17.842
_cell_length_c   17.842
_cell_angle_alpha   11.360
_cell_angle_beta   11.360
_cell_angle_gamma   11.360
_symmetry_Int_Tables_number   1
_cell_volume   191.472
_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  0.115  0.115  0.115  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.885  0.885  0.885  1.0
  Sc  Sc3  1  0.355  0.355  0.355  1.0
  Sc  Sc4  1  0.733  0.733  0.733  1.0
  Sc  Sc5  1  0.267  0.267  0.267  1.0
  Sc  Sc6  1  0.645  0.645  0.645  1.0
  N  N7  1  0.687  0.687  0.687  1.0
  N  N8  1  0.064  0.064  0.064  1.0
  N  N9  1  0.437  0.437  0.437  1.0
  N  N10  1  0.812  0.812  0.812  1.0
  N  N11  1  0.188  0.188  0.188  1.0
  N  N12  1  0.563  0.563  0.563  1.0
  N  N13  1  0.936  0.936  0.936  1.0
  N  N14  1  0.313  0.313  0.313  1.0
[/CIF]
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The structure described by Sc4Zr3N8 crystallizes in the trigonal R-3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent N(1) atoms to form a mixture of corner and edge-sharing ScN4 trigonal pyramids. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one N(1), three equivalent N(2), and three equivalent N(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one N(2), three equivalent N(3), and three equivalent N(4) atoms. In the second Zr site, Zr(2) is bonded to six equivalent N(4) atoms to form edge-sharing ZrN6 octahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Sc(2) and four equivalent Sc(1) atoms to form a mixture of corner and edge-sharing NSc5 trigonal bipyramids. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to three equivalent Sc(2) and one Zr(1) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc(2) and three equivalent Zr(1) atoms. In the fourth N site, N(4) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of corner and edge-sharing NZr6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Zr3Sc4N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.842
_cell_length_b   17.842
_cell_length_c   17.842
_cell_angle_alpha   11.360
_cell_angle_beta   11.360
_cell_angle_gamma   11.360
_symmetry_Int_Tables_number   1
_cell_volume   191.472
_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  0.115  0.115  0.115  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.885  0.885  0.885  1.0
  Sc  Sc3  1  0.355  0.355  0.355  1.0
  Sc  Sc4  1  0.733  0.733  0.733  1.0
  Sc  Sc5  1  0.267  0.267  0.267  1.0
  Sc  Sc6  1  0.645  0.645  0.645  1.0
  N  N7  1  0.687  0.687  0.687  1.0
  N  N8  1  0.064  0.064  0.064  1.0
  N  N9  1  0.437  0.437  0.437  1.0
  N  N10  1  0.812  0.812  0.812  1.0
  N  N11  1  0.188  0.188  0.188  1.0
  N  N12  1  0.563  0.563  0.563  1.0
  N  N13  1  0.936  0.936  0.936  1.0
  N  N14  1  0.313  0.313  0.313  1.0
[/CIF]
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