The material described by Sr6FeC2N7 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to one N(2), one N(4), and two equivalent N(1) atoms. In the third Sr site, Sr(3) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(1) atoms. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. C(1) is bonded in a linear geometry to one N(2) and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Fe(1) atom to form distorted NSr5Fe octahedra that share  a cornercorner with one N(1)Sr5Fe octahedra, edges with two equivalent N(1)Sr5Fe octahedra, and edges with two equivalent N(4)Sr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), and one C(1) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one Sr(3), two equivalent Sr(1), and one C(1) atom. In the fourth N site, N(4) is bonded to two equivalent Sr(2) and four equivalent Sr(1) atoms to form NSr6 octahedra that share edges with two equivalent N(4)Sr6 octahedra and edges with four equivalent N(1)Sr5Fe octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr6FeC2N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.860
_cell_length_b   9.965
_cell_length_c   14.880
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   572.306
_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  0.056  0.570  0.110  1.0
  Sr  Sr1  1  0.443  0.755  0.443  1.0
  Sr  Sr2  1  0.944  0.930  0.610  1.0
  Sr  Sr3  1  0.557  0.745  0.943  1.0
  Sr  Sr4  1  0.489  0.098  0.834  1.0
  Sr  Sr5  1  0.557  0.255  0.057  1.0
  Sr  Sr6  1  0.056  0.430  0.890  1.0
  Sr  Sr7  1  0.443  0.245  0.557  1.0
  Sr  Sr8  1  0.944  0.070  0.390  1.0
  Sr  Sr9  1  0.489  0.902  0.166  1.0
  Sr  Sr10  1  0.511  0.598  0.666  1.0
  Sr  Sr11  1  0.511  0.402  0.334  1.0
  Fe  Fe12  1  0.979  0.500  0.500  1.0
  Fe  Fe13  1  0.021  0.000  0.000  1.0
  C  C14  1  0.819  0.726  0.281  1.0
  C  C15  1  0.181  0.226  0.219  1.0
  C  C16  1  0.181  0.774  0.781  1.0
  C  C17  1  0.819  0.274  0.719  1.0
  N  N18  1  0.975  0.667  0.555  1.0
  N  N19  1  0.969  0.172  0.692  1.0
  N  N20  1  0.642  0.369  0.749  1.0
  N  N21  1  0.025  0.833  0.055  1.0
  N  N22  1  0.025  0.167  0.945  1.0
  N  N23  1  0.358  0.131  0.249  1.0
  N  N24  1  0.358  0.869  0.751  1.0
  N  N25  1  0.969  0.828  0.308  1.0
  N  N26  1  0.031  0.328  0.192  1.0
  N  N27  1  0.642  0.631  0.251  1.0
  N  N28  1  0.564  0.500  0.000  1.0
  N  N29  1  0.031  0.672  0.808  1.0
  N  N30  1  0.975  0.333  0.445  1.0
  N  N31  1  0.436  0.000  0.500  1.0
[/CIF]
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The material described by Sr6FeC2N7 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to one N(2), one N(4), and two equivalent N(1) atoms. In the third Sr site, Sr(3) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(1) atoms. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. C(1) is bonded in a linear geometry to one N(2) and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Fe(1) atom to form distorted NSr5Fe octahedra that share  a cornercorner with one N(1)Sr5Fe octahedra, edges with two equivalent N(1)Sr5Fe octahedra, and edges with two equivalent N(4)Sr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), and one C(1) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one Sr(3), two equivalent Sr(1), and one C(1) atom. In the fourth N site, N(4) is bonded to two equivalent Sr(2) and four equivalent Sr(1) atoms to form NSr6 octahedra that share edges with two equivalent N(4)Sr6 octahedra and edges with four equivalent N(1)Sr5Fe octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr6FeC2N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.860
_cell_length_b   9.965
_cell_length_c   14.880
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   572.306
_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  0.056  0.570  0.110  1.0
  Sr  Sr1  1  0.443  0.755  0.443  1.0
  Sr  Sr2  1  0.944  0.930  0.610  1.0
  Sr  Sr3  1  0.557  0.745  0.943  1.0
  Sr  Sr4  1  0.489  0.098  0.834  1.0
  Sr  Sr5  1  0.557  0.255  0.057  1.0
  Sr  Sr6  1  0.056  0.430  0.890  1.0
  Sr  Sr7  1  0.443  0.245  0.557  1.0
  Sr  Sr8  1  0.944  0.070  0.390  1.0
  Sr  Sr9  1  0.489  0.902  0.166  1.0
  Sr  Sr10  1  0.511  0.598  0.666  1.0
  Sr  Sr11  1  0.511  0.402  0.334  1.0
  Fe  Fe12  1  0.979  0.500  0.500  1.0
  Fe  Fe13  1  0.021  0.000  0.000  1.0
  C  C14  1  0.819  0.726  0.281  1.0
  C  C15  1  0.181  0.226  0.219  1.0
  C  C16  1  0.181  0.774  0.781  1.0
  C  C17  1  0.819  0.274  0.719  1.0
  N  N18  1  0.975  0.667  0.555  1.0
  N  N19  1  0.969  0.172  0.692  1.0
  N  N20  1  0.642  0.369  0.749  1.0
  N  N21  1  0.025  0.833  0.055  1.0
  N  N22  1  0.025  0.167  0.945  1.0
  N  N23  1  0.358  0.131  0.249  1.0
  N  N24  1  0.358  0.869  0.751  1.0
  N  N25  1  0.969  0.828  0.308  1.0
  N  N26  1  0.031  0.328  0.192  1.0
  N  N27  1  0.642  0.631  0.251  1.0
  N  N28  1  0.564  0.500  0.000  1.0
  N  N29  1  0.031  0.672  0.808  1.0
  N  N30  1  0.975  0.333  0.445  1.0
  N  N31  1  0.436  0.000  0.500  1.0
[/CIF]
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