The material described by Sr3Ni3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form edge-sharing NiN4 tetrahedra. In the second Ni site, Ni(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(4) atom. In the third Ni site, Ni(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ni(1), and one Ni(2) atom. In the second N site, N(2) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 23°. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 23°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ni(2), and one Ni(3) atom. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ni(1), and one Ni(3) atom. is represented by the CIF file [CIF]
data_Sr3Ni3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.071
_cell_length_b   7.375
_cell_length_c   8.738
_cell_angle_alpha   105.608
_cell_angle_beta   112.801
_cell_angle_gamma   98.750
_symmetry_Int_Tables_number   1
_cell_volume   332.565
_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  0.745  0.411  0.615  1.0
  Sr  Sr1  1  0.255  0.589  0.385  1.0
  Sr  Sr2  1  0.664  0.873  0.862  1.0
  Sr  Sr3  1  0.336  0.127  0.138  1.0
  Sr  Sr4  1  0.707  0.694  0.221  1.0
  Sr  Sr5  1  0.293  0.306  0.779  1.0
  Ni  Ni6  1  0.880  0.336  0.974  1.0
  Ni  Ni7  1  0.120  0.664  0.026  1.0
  Ni  Ni8  1  0.734  0.987  0.565  1.0
  Ni  Ni9  1  0.266  0.013  0.435  1.0
  Ni  Ni10  1  0.077  0.809  0.681  1.0
  Ni  Ni11  1  0.923  0.191  0.319  1.0
  N  N12  1  0.881  0.151  0.791  1.0
  N  N13  1  0.119  0.849  0.209  1.0
  N  N14  1  0.733  0.733  0.554  1.0
  N  N15  1  0.267  0.267  0.446  1.0
  N  N16  1  0.744  0.531  0.912  1.0
  N  N17  1  0.256  0.469  0.088  1.0
  N  N18  1  0.268  0.925  0.605  1.0
  N  N19  1  0.732  0.075  0.395  1.0
  N  N20  1  0.208  0.740  0.870  1.0
  N  N21  1  0.792  0.260  0.130  1.0
[/CIF]
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The material described by Sr3Ni3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form edge-sharing NiN4 tetrahedra. In the second Ni site, Ni(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(4) atom. In the third Ni site, Ni(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ni(1), and one Ni(2) atom. In the second N site, N(2) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 23°. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 23°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ni(2), and one Ni(3) atom. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ni(1), and one Ni(3) atom. is represented by the CIF file [CIF]
data_Sr3Ni3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.071
_cell_length_b   7.375
_cell_length_c   8.738
_cell_angle_alpha   105.608
_cell_angle_beta   112.801
_cell_angle_gamma   98.750
_symmetry_Int_Tables_number   1
_cell_volume   332.565
_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  0.745  0.411  0.615  1.0
  Sr  Sr1  1  0.255  0.589  0.385  1.0
  Sr  Sr2  1  0.664  0.873  0.862  1.0
  Sr  Sr3  1  0.336  0.127  0.138  1.0
  Sr  Sr4  1  0.707  0.694  0.221  1.0
  Sr  Sr5  1  0.293  0.306  0.779  1.0
  Ni  Ni6  1  0.880  0.336  0.974  1.0
  Ni  Ni7  1  0.120  0.664  0.026  1.0
  Ni  Ni8  1  0.734  0.987  0.565  1.0
  Ni  Ni9  1  0.266  0.013  0.435  1.0
  Ni  Ni10  1  0.077  0.809  0.681  1.0
  Ni  Ni11  1  0.923  0.191  0.319  1.0
  N  N12  1  0.881  0.151  0.791  1.0
  N  N13  1  0.119  0.849  0.209  1.0
  N  N14  1  0.733  0.733  0.554  1.0
  N  N15  1  0.267  0.267  0.446  1.0
  N  N16  1  0.744  0.531  0.912  1.0
  N  N17  1  0.256  0.469  0.088  1.0
  N  N18  1  0.268  0.925  0.605  1.0
  N  N19  1  0.732  0.075  0.395  1.0
  N  N20  1  0.208  0.740  0.870  1.0
  N  N21  1  0.792  0.260  0.130  1.0
[/CIF]
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