The material described by Cu3N crystallizes in the tetragonal P4/mmm space group. The structure consists of eight 7440-50-8 atoms and one ammonia atom inside a Cu16N7 framework. In the Cu16N7 framework, there are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one N(4) and one N(5) atom. In the second Cu site, Cu(1) is bonded in a linear geometry to one N(4) and one N(5) atom. In the third Cu site, Cu(1) is bonded in a linear geometry to one N(4) and one N(5) atom. In the fourth Cu site, Cu(2) is bonded in a linear geometry to one N(5) and one N(6) atom. In the fifth Cu site, Cu(2) is bonded in a linear geometry to one N(5) and one N(6) atom. In the sixth Cu site, Cu(3) is bonded in a linear geometry to one N(1,3) and one N(6) atom. In the seventh Cu site, Cu(4) is bonded in a linear geometry to one N(1,3) and one N(6) atom. In the eighth Cu site, Cu(4) is bonded in a linear geometry to one N(1,3) and one N(6) atom. There are four inequivalent N sites. In the first N site, N(1,3) is bonded in a square co-planar geometry to four equivalent Cu(3) atoms. In the second N site, N(4) is bonded in a square co-planar geometry to four Cu(1,1,1) atoms. In the third N site, N(5) is bonded in a square co-planar geometry to two Cu(1,1) and two Cu(2,2) atoms. In the fourth N site, N(6) is bonded in an octahedral geometry to two Cu(2,2); two equivalent Cu(3); and two Cu(4,4) atoms. is represented by the CIF file [CIF]
data_Cu3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.447
_cell_length_b   7.447
_cell_length_c   7.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.927
_cell_formula_units_Z   8
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  0.251  0.500  0.500  1.0
  Cu  Cu1  1  0.749  0.500  0.500  1.0
  Cu  Cu2  1  0.500  0.749  0.500  1.0
  Cu  Cu3  1  0.500  0.251  0.500  1.0
  Cu  Cu4  1  0.000  0.500  0.745  1.0
  Cu  Cu5  1  0.500  0.000  0.745  1.0
  Cu  Cu6  1  0.000  0.500  0.255  1.0
  Cu  Cu7  1  0.500  0.000  0.255  1.0
  Cu  Cu8  1  0.245  0.000  0.000  1.0
  Cu  Cu9  1  0.755  0.000  0.000  1.0
  Cu  Cu10  1  0.000  0.755  0.000  1.0
  Cu  Cu11  1  0.000  0.245  0.000  1.0
  Cu  Cu12  1  0.255  0.500  0.000  1.0
  Cu  Cu13  1  0.745  0.500  0.000  1.0
  Cu  Cu14  1  0.500  0.745  0.000  1.0
  Cu  Cu15  1  0.500  0.255  0.000  1.0
  Cu  Cu16  1  0.239  0.239  0.732  1.0
  Cu  Cu17  1  0.761  0.761  0.732  1.0
  Cu  Cu18  1  0.239  0.761  0.732  1.0
  Cu  Cu19  1  0.761  0.239  0.732  1.0
  Cu  Cu20  1  0.761  0.761  0.268  1.0
  Cu  Cu21  1  0.239  0.239  0.268  1.0
  Cu  Cu22  1  0.761  0.239  0.268  1.0
  Cu  Cu23  1  0.239  0.761  0.268  1.0
  N  N24  1  0.000  0.000  0.000  1.0
  N  N25  1  0.000  0.000  0.500  1.0
  N  N26  1  0.500  0.500  0.000  1.0
  N  N27  1  0.500  0.500  0.500  1.0
  N  N28  1  0.000  0.500  0.500  1.0
  N  N29  1  0.500  0.000  0.500  1.0
  N  N30  1  0.000  0.500  0.000  1.0
  N  N31  1  0.500  0.000  0.000  1.0
[/CIF]
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The material described by Cu3N crystallizes in the tetragonal P4/mmm space group. The structure consists of eight 7440-50-8 atoms and one ammonia atom inside a Cu16N7 framework. In the Cu16N7 framework, there are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one N(4) and one N(5) atom. In the second Cu site, Cu(1) is bonded in a linear geometry to one N(4) and one N(5) atom. In the third Cu site, Cu(1) is bonded in a linear geometry to one N(4) and one N(5) atom. In the fourth Cu site, Cu(2) is bonded in a linear geometry to one N(5) and one N(6) atom. In the fifth Cu site, Cu(2) is bonded in a linear geometry to one N(5) and one N(6) atom. In the sixth Cu site, Cu(3) is bonded in a linear geometry to one N(1,3) and one N(6) atom. In the seventh Cu site, Cu(4) is bonded in a linear geometry to one N(1,3) and one N(6) atom. In the eighth Cu site, Cu(4) is bonded in a linear geometry to one N(1,3) and one N(6) atom. There are four inequivalent N sites. In the first N site, N(1,3) is bonded in a square co-planar geometry to four equivalent Cu(3) atoms. In the second N site, N(4) is bonded in a square co-planar geometry to four Cu(1,1,1) atoms. In the third N site, N(5) is bonded in a square co-planar geometry to two Cu(1,1) and two Cu(2,2) atoms. In the fourth N site, N(6) is bonded in an octahedral geometry to two Cu(2,2); two equivalent Cu(3); and two Cu(4,4) atoms. is represented by the CIF file [CIF]
data_Cu3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.447
_cell_length_b   7.447
_cell_length_c   7.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.927
_cell_formula_units_Z   8
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  0.251  0.500  0.500  1.0
  Cu  Cu1  1  0.749  0.500  0.500  1.0
  Cu  Cu2  1  0.500  0.749  0.500  1.0
  Cu  Cu3  1  0.500  0.251  0.500  1.0
  Cu  Cu4  1  0.000  0.500  0.745  1.0
  Cu  Cu5  1  0.500  0.000  0.745  1.0
  Cu  Cu6  1  0.000  0.500  0.255  1.0
  Cu  Cu7  1  0.500  0.000  0.255  1.0
  Cu  Cu8  1  0.245  0.000  0.000  1.0
  Cu  Cu9  1  0.755  0.000  0.000  1.0
  Cu  Cu10  1  0.000  0.755  0.000  1.0
  Cu  Cu11  1  0.000  0.245  0.000  1.0
  Cu  Cu12  1  0.255  0.500  0.000  1.0
  Cu  Cu13  1  0.745  0.500  0.000  1.0
  Cu  Cu14  1  0.500  0.745  0.000  1.0
  Cu  Cu15  1  0.500  0.255  0.000  1.0
  Cu  Cu16  1  0.239  0.239  0.732  1.0
  Cu  Cu17  1  0.761  0.761  0.732  1.0
  Cu  Cu18  1  0.239  0.761  0.732  1.0
  Cu  Cu19  1  0.761  0.239  0.732  1.0
  Cu  Cu20  1  0.761  0.761  0.268  1.0
  Cu  Cu21  1  0.239  0.239  0.268  1.0
  Cu  Cu22  1  0.761  0.239  0.268  1.0
  Cu  Cu23  1  0.239  0.761  0.268  1.0
  N  N24  1  0.000  0.000  0.000  1.0
  N  N25  1  0.000  0.000  0.500  1.0
  N  N26  1  0.500  0.500  0.000  1.0
  N  N27  1  0.500  0.500  0.500  1.0
  N  N28  1  0.000  0.500  0.500  1.0
  N  N29  1  0.500  0.000  0.500  1.0
  N  N30  1  0.000  0.500  0.000  1.0
  N  N31  1  0.500  0.000  0.000  1.0
[/CIF]
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