The crystal structure described by Ca8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), and three equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1), 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 Ca(4), two equivalent Ca(1), two equivalent Ca(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 14-50°. In the second N site, N(2) is bonded to one Ca(1), one Ca(4), three equivalent Ca(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 14-50°. In the third N site, N(3) is bonded to one Ca(2), one Ca(3), three equivalent Ca(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 16-63°. In the fourth N site, N(4) is bonded to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one Fe(1) atom to form a mixture of corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF file [CIF]
data_Ca8Fe3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.281
_cell_length_b   5.004
_cell_length_c   7.124
_cell_angle_alpha   90.000
_cell_angle_beta   74.538
_cell_angle_gamma   74.360
_symmetry_Int_Tables_number   1
_cell_volume   306.112
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.059  0.971  0.742  1.0
  Ca  Ca1  1  0.941  0.029  0.258  1.0
  Ca  Ca2  1  0.668  0.666  0.469  1.0
  Ca  Ca3  1  0.332  0.334  0.531  1.0
  Ca  Ca4  1  0.814  0.593  0.965  1.0
  Ca  Ca5  1  0.186  0.407  0.035  1.0
  Ca  Ca6  1  0.601  0.199  0.808  1.0
  Ca  Ca7  1  0.399  0.801  0.192  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.376  0.812  0.793  1.0
  Fe  Fe10  1  0.624  0.188  0.207  1.0
  N  N11  1  0.209  0.896  0.996  1.0
  N  N12  1  0.791  0.104  0.004  1.0
  N  N13  1  0.355  0.823  0.558  1.0
  N  N14  1  0.645  0.177  0.442  1.0
  N  N15  1  0.561  0.720  0.832  1.0
  N  N16  1  0.439  0.280  0.168  1.0
  N  N17  1  0.059  0.470  0.728  1.0
  N  N18  1  0.941  0.530  0.272  1.0
[/CIF]
.
The crystal structure described by Ca8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), and three equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1), 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 Ca(4), two equivalent Ca(1), two equivalent Ca(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 14-50°. In the second N site, N(2) is bonded to one Ca(1), one Ca(4), three equivalent Ca(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 14-50°. In the third N site, N(3) is bonded to one Ca(2), one Ca(3), three equivalent Ca(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 16-63°. In the fourth N site, N(4) is bonded to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one Fe(1) atom to form a mixture of corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF file [CIF]
data_Ca8Fe3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.281
_cell_length_b   5.004
_cell_length_c   7.124
_cell_angle_alpha   90.000
_cell_angle_beta   74.538
_cell_angle_gamma   74.360
_symmetry_Int_Tables_number   1
_cell_volume   306.112
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.059  0.971  0.742  1.0
  Ca  Ca1  1  0.941  0.029  0.258  1.0
  Ca  Ca2  1  0.668  0.666  0.469  1.0
  Ca  Ca3  1  0.332  0.334  0.531  1.0
  Ca  Ca4  1  0.814  0.593  0.965  1.0
  Ca  Ca5  1  0.186  0.407  0.035  1.0
  Ca  Ca6  1  0.601  0.199  0.808  1.0
  Ca  Ca7  1  0.399  0.801  0.192  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.376  0.812  0.793  1.0
  Fe  Fe10  1  0.624  0.188  0.207  1.0
  N  N11  1  0.209  0.896  0.996  1.0
  N  N12  1  0.791  0.104  0.004  1.0
  N  N13  1  0.355  0.823  0.558  1.0
  N  N14  1  0.645  0.177  0.442  1.0
  N  N15  1  0.561  0.720  0.832  1.0
  N  N16  1  0.439  0.280  0.168  1.0
  N  N17  1  0.059  0.470  0.728  1.0
  N  N18  1  0.941  0.530  0.272  1.0
[/CIF]
.