The structure described by Cu10N3 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one Cu(3), one N(1), and one N(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent Cu(3) and two equivalent N(1) atoms. In the third Cu site, Cu(3) is bonded to six equivalent Cu(1) and six equivalent Cu(2) atoms to form CuCu12 cuboctahedra that share corners with six equivalent Cu(3)Cu12 cuboctahedra, faces with two equivalent N(2)Cu6 octahedra, and faces with six equivalent N(1)Cu6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Cu(1) and three equivalent Cu(2) atoms to form NCu6 octahedra that share corners with three equivalent N(1)Cu6 octahedra, corners with three equivalent N(2)Cu6 octahedra, and faces with three equivalent Cu(3)Cu12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second N site, N(2) is bonded to six equivalent Cu(1) atoms to form NCu6 octahedra that share corners with six equivalent N(1)Cu6 octahedra and faces with two equivalent Cu(3)Cu12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Cu10N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.423
_cell_length_c   6.613
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   168.456
_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
  Cu  Cu0  1  0.837  0.673  0.171  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.163  0.327  0.829  1.0
  Cu  Cu3  1  0.837  0.163  0.171  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.163  0.837  0.829  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.673  0.837  0.829  1.0
  Cu  Cu8  1  0.327  0.163  0.171  1.0
  Cu  Cu9  1  0.000  0.000  0.500  1.0
  N  N10  1  0.667  0.333  0.326  1.0
  N  N11  1  0.333  0.667  0.674  1.0
  N  N12  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Cu10N3 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one Cu(3), one N(1), and one N(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent Cu(3) and two equivalent N(1) atoms. In the third Cu site, Cu(3) is bonded to six equivalent Cu(1) and six equivalent Cu(2) atoms to form CuCu12 cuboctahedra that share corners with six equivalent Cu(3)Cu12 cuboctahedra, faces with two equivalent N(2)Cu6 octahedra, and faces with six equivalent N(1)Cu6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Cu(1) and three equivalent Cu(2) atoms to form NCu6 octahedra that share corners with three equivalent N(1)Cu6 octahedra, corners with three equivalent N(2)Cu6 octahedra, and faces with three equivalent Cu(3)Cu12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second N site, N(2) is bonded to six equivalent Cu(1) atoms to form NCu6 octahedra that share corners with six equivalent N(1)Cu6 octahedra and faces with two equivalent Cu(3)Cu12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Cu10N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.423
_cell_length_c   6.613
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   168.456
_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
  Cu  Cu0  1  0.837  0.673  0.171  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.163  0.327  0.829  1.0
  Cu  Cu3  1  0.837  0.163  0.171  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.163  0.837  0.829  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.673  0.837  0.829  1.0
  Cu  Cu8  1  0.327  0.163  0.171  1.0
  Cu  Cu9  1  0.000  0.000  0.500  1.0
  N  N10  1  0.667  0.333  0.326  1.0
  N  N11  1  0.333  0.667  0.674  1.0
  N  N12  1  0.000  0.000  0.000  1.0
[/CIF]
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