The material structure described by Sr6Cu3N5 crystallizes in the tetragonal P4_2mc space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a distorted trigonal bipyramidal geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Sr site, Sr(3) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent N(3) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to one N(1) and one N(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Sr(2), four equivalent Sr(3), and two equivalent Cu(2) atoms. In the second N site, N(2) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 54-67°. In the third N site, N(3) is bonded to one Sr(2), four equivalent Sr(3), and one Cu(1) atom to form a mixture of edge and corner-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 5-62°. is represented by the CIF file [CIF]
data_Sr6Cu3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.646
_cell_length_b   8.646
_cell_length_c   7.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.188
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.000  0.000  0.503  1.0
  Sr  Sr1  1  0.000  0.000  0.003  1.0
  Sr  Sr2  1  0.000  0.500  0.024  1.0
  Sr  Sr3  1  0.500  0.000  0.524  1.0
  Sr  Sr4  1  0.267  0.304  0.711  1.0
  Sr  Sr5  1  0.733  0.696  0.711  1.0
  Sr  Sr6  1  0.696  0.267  0.211  1.0
  Sr  Sr7  1  0.304  0.733  0.211  1.0
  Sr  Sr8  1  0.696  0.733  0.211  1.0
  Sr  Sr9  1  0.733  0.304  0.711  1.0
  Sr  Sr10  1  0.267  0.696  0.711  1.0
  Sr  Sr11  1  0.304  0.267  0.211  1.0
  Cu  Cu12  1  0.500  0.500  0.972  1.0
  Cu  Cu13  1  0.500  0.500  0.472  1.0
  Cu  Cu14  1  0.000  0.360  0.433  1.0
  Cu  Cu15  1  0.360  0.000  0.933  1.0
  Cu  Cu16  1  0.640  0.000  0.933  1.0
  Cu  Cu17  1  0.000  0.640  0.433  1.0
  N  N18  1  0.000  0.500  0.631  1.0
  N  N19  1  0.500  0.000  0.131  1.0
  N  N20  1  0.000  0.780  0.241  1.0
  N  N21  1  0.780  0.000  0.741  1.0
  N  N22  1  0.220  0.000  0.741  1.0
  N  N23  1  0.000  0.220  0.241  1.0
  N  N24  1  0.500  0.712  0.484  1.0
  N  N25  1  0.712  0.500  0.984  1.0
  N  N26  1  0.288  0.500  0.984  1.0
  N  N27  1  0.500  0.288  0.484  1.0
[/CIF]
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The material structure described by Sr6Cu3N5 crystallizes in the tetragonal P4_2mc space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a distorted trigonal bipyramidal geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Sr site, Sr(3) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent N(3) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to one N(1) and one N(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Sr(2), four equivalent Sr(3), and two equivalent Cu(2) atoms. In the second N site, N(2) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 54-67°. In the third N site, N(3) is bonded to one Sr(2), four equivalent Sr(3), and one Cu(1) atom to form a mixture of edge and corner-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 5-62°. is represented by the CIF file [CIF]
data_Sr6Cu3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.646
_cell_length_b   8.646
_cell_length_c   7.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.188
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.000  0.000  0.503  1.0
  Sr  Sr1  1  0.000  0.000  0.003  1.0
  Sr  Sr2  1  0.000  0.500  0.024  1.0
  Sr  Sr3  1  0.500  0.000  0.524  1.0
  Sr  Sr4  1  0.267  0.304  0.711  1.0
  Sr  Sr5  1  0.733  0.696  0.711  1.0
  Sr  Sr6  1  0.696  0.267  0.211  1.0
  Sr  Sr7  1  0.304  0.733  0.211  1.0
  Sr  Sr8  1  0.696  0.733  0.211  1.0
  Sr  Sr9  1  0.733  0.304  0.711  1.0
  Sr  Sr10  1  0.267  0.696  0.711  1.0
  Sr  Sr11  1  0.304  0.267  0.211  1.0
  Cu  Cu12  1  0.500  0.500  0.972  1.0
  Cu  Cu13  1  0.500  0.500  0.472  1.0
  Cu  Cu14  1  0.000  0.360  0.433  1.0
  Cu  Cu15  1  0.360  0.000  0.933  1.0
  Cu  Cu16  1  0.640  0.000  0.933  1.0
  Cu  Cu17  1  0.000  0.640  0.433  1.0
  N  N18  1  0.000  0.500  0.631  1.0
  N  N19  1  0.500  0.000  0.131  1.0
  N  N20  1  0.000  0.780  0.241  1.0
  N  N21  1  0.780  0.000  0.741  1.0
  N  N22  1  0.220  0.000  0.741  1.0
  N  N23  1  0.000  0.220  0.241  1.0
  N  N24  1  0.500  0.712  0.484  1.0
  N  N25  1  0.712  0.500  0.984  1.0
  N  N26  1  0.288  0.500  0.984  1.0
  N  N27  1  0.500  0.288  0.484  1.0
[/CIF]
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