The structure described by Sr4CN4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one C(1), one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent C(1), one N(2), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Sr site, Sr(4) is bonded to one N(3), two equivalent N(4), and three equivalent N(2) atoms to form edge-sharing SrN6 octahedra. C(1) is bonded in a linear geometry to one Sr(1), two equivalent Sr(3), one N(1), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one C(1) atom. In the second N site, N(2) is bonded to one Sr(3), two equivalent Sr(2), and three equivalent Sr(4) atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the third N site, N(3) is bonded to one Sr(2), one Sr(4), two equivalent Sr(1), and two equivalent Sr(3) atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(4), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.821
_cell_length_b   12.298
_cell_length_c   14.416
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   677.371
_cell_formula_units_Z   4
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  0.250  0.113  0.404  1.0
  Sr  Sr1  1  0.250  0.406  0.686  1.0
  Sr  Sr2  1  0.750  0.660  0.739  1.0
  Sr  Sr3  1  0.250  0.613  0.096  1.0
  Sr  Sr4  1  0.250  0.906  0.814  1.0
  Sr  Sr5  1  0.750  0.160  0.761  1.0
  Sr  Sr6  1  0.750  0.594  0.314  1.0
  Sr  Sr7  1  0.250  0.625  0.532  1.0
  Sr  Sr8  1  0.750  0.875  0.032  1.0
  Sr  Sr9  1  0.750  0.387  0.904  1.0
  Sr  Sr10  1  0.250  0.340  0.261  1.0
  Sr  Sr11  1  0.250  0.840  0.239  1.0
  Sr  Sr12  1  0.750  0.094  0.186  1.0
  Sr  Sr13  1  0.750  0.375  0.468  1.0
  Sr  Sr14  1  0.750  0.887  0.596  1.0
  Sr  Sr15  1  0.250  0.125  0.968  1.0
  C  C16  1  0.250  0.149  0.597  1.0
  C  C17  1  0.250  0.649  0.903  1.0
  C  C18  1  0.750  0.351  0.097  1.0
  C  C19  1  0.750  0.851  0.403  1.0
  N  N20  1  0.250  0.056  0.629  1.0
  N  N21  1  0.750  0.514  0.621  1.0
  N  N22  1  0.750  0.014  0.879  1.0
  N  N23  1  0.750  0.444  0.129  1.0
  N  N24  1  0.250  0.986  0.121  1.0
  N  N25  1  0.250  0.280  0.831  1.0
  N  N26  1  0.250  0.556  0.871  1.0
  N  N27  1  0.750  0.759  0.437  1.0
  N  N28  1  0.250  0.741  0.937  1.0
  N  N29  1  0.250  0.241  0.563  1.0
  N  N30  1  0.750  0.720  0.169  1.0
  N  N31  1  0.250  0.486  0.379  1.0
  N  N32  1  0.750  0.259  0.063  1.0
  N  N33  1  0.750  0.220  0.331  1.0
  N  N34  1  0.750  0.944  0.371  1.0
  N  N35  1  0.250  0.780  0.669  1.0
[/CIF]
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The structure described by Sr4CN4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one C(1), one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent C(1), one N(2), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Sr site, Sr(4) is bonded to one N(3), two equivalent N(4), and three equivalent N(2) atoms to form edge-sharing SrN6 octahedra. C(1) is bonded in a linear geometry to one Sr(1), two equivalent Sr(3), one N(1), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one C(1) atom. In the second N site, N(2) is bonded to one Sr(3), two equivalent Sr(2), and three equivalent Sr(4) atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the third N site, N(3) is bonded to one Sr(2), one Sr(4), two equivalent Sr(1), and two equivalent Sr(3) atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(4), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.821
_cell_length_b   12.298
_cell_length_c   14.416
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   677.371
_cell_formula_units_Z   4
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  0.250  0.113  0.404  1.0
  Sr  Sr1  1  0.250  0.406  0.686  1.0
  Sr  Sr2  1  0.750  0.660  0.739  1.0
  Sr  Sr3  1  0.250  0.613  0.096  1.0
  Sr  Sr4  1  0.250  0.906  0.814  1.0
  Sr  Sr5  1  0.750  0.160  0.761  1.0
  Sr  Sr6  1  0.750  0.594  0.314  1.0
  Sr  Sr7  1  0.250  0.625  0.532  1.0
  Sr  Sr8  1  0.750  0.875  0.032  1.0
  Sr  Sr9  1  0.750  0.387  0.904  1.0
  Sr  Sr10  1  0.250  0.340  0.261  1.0
  Sr  Sr11  1  0.250  0.840  0.239  1.0
  Sr  Sr12  1  0.750  0.094  0.186  1.0
  Sr  Sr13  1  0.750  0.375  0.468  1.0
  Sr  Sr14  1  0.750  0.887  0.596  1.0
  Sr  Sr15  1  0.250  0.125  0.968  1.0
  C  C16  1  0.250  0.149  0.597  1.0
  C  C17  1  0.250  0.649  0.903  1.0
  C  C18  1  0.750  0.351  0.097  1.0
  C  C19  1  0.750  0.851  0.403  1.0
  N  N20  1  0.250  0.056  0.629  1.0
  N  N21  1  0.750  0.514  0.621  1.0
  N  N22  1  0.750  0.014  0.879  1.0
  N  N23  1  0.750  0.444  0.129  1.0
  N  N24  1  0.250  0.986  0.121  1.0
  N  N25  1  0.250  0.280  0.831  1.0
  N  N26  1  0.250  0.556  0.871  1.0
  N  N27  1  0.750  0.759  0.437  1.0
  N  N28  1  0.250  0.741  0.937  1.0
  N  N29  1  0.250  0.241  0.563  1.0
  N  N30  1  0.750  0.720  0.169  1.0
  N  N31  1  0.250  0.486  0.379  1.0
  N  N32  1  0.750  0.259  0.063  1.0
  N  N33  1  0.750  0.220  0.331  1.0
  N  N34  1  0.750  0.944  0.371  1.0
  N  N35  1  0.250  0.780  0.669  1.0
[/CIF]
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