The material described by Ca3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing FeN4 tetrahedra. In the second Fe site, Fe(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing FeN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Fe(2), and one Fe(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Fe(1) atoms to form distorted edge-sharing NCa4Fe2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Fe(3), and two equivalent Fe(2) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Fe(1), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Ca3Fe3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.667
_cell_length_b   6.862
_cell_length_c   8.295
_cell_angle_alpha   107.365
_cell_angle_beta   107.182
_cell_angle_gamma   94.637
_symmetry_Int_Tables_number   1
_cell_volume   289.016
_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
  Ca  Ca0  1  0.810  0.413  0.602  1.0
  Ca  Ca1  1  0.190  0.587  0.398  1.0
  Ca  Ca2  1  0.671  0.874  0.883  1.0
  Ca  Ca3  1  0.329  0.126  0.117  1.0
  Ca  Ca4  1  0.650  0.673  0.197  1.0
  Ca  Ca5  1  0.350  0.327  0.803  1.0
  Fe  Fe6  1  0.911  0.325  0.974  1.0
  Fe  Fe7  1  0.089  0.675  0.026  1.0
  Fe  Fe8  1  0.702  0.949  0.570  1.0
  Fe  Fe9  1  0.298  0.051  0.430  1.0
  Fe  Fe10  1  0.119  0.870  0.712  1.0
  Fe  Fe11  1  0.881  0.130  0.288  1.0
  N  N12  1  0.977  0.106  0.798  1.0
  N  N13  1  0.023  0.894  0.202  1.0
  N  N14  1  0.830  0.700  0.507  1.0
  N  N15  1  0.170  0.300  0.493  1.0
  N  N16  1  0.758  0.530  0.895  1.0
  N  N17  1  0.242  0.470  0.105  1.0
  N  N18  1  0.381  0.935  0.626  1.0
  N  N19  1  0.619  0.065  0.374  1.0
  N  N20  1  0.263  0.761  0.900  1.0
  N  N21  1  0.737  0.239  0.100  1.0
[/CIF]
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The material described by Ca3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing FeN4 tetrahedra. In the second Fe site, Fe(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing FeN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Fe(2), and one Fe(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Fe(1) atoms to form distorted edge-sharing NCa4Fe2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Fe(3), and two equivalent Fe(2) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Fe(1), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Ca3Fe3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.667
_cell_length_b   6.862
_cell_length_c   8.295
_cell_angle_alpha   107.365
_cell_angle_beta   107.182
_cell_angle_gamma   94.637
_symmetry_Int_Tables_number   1
_cell_volume   289.016
_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
  Ca  Ca0  1  0.810  0.413  0.602  1.0
  Ca  Ca1  1  0.190  0.587  0.398  1.0
  Ca  Ca2  1  0.671  0.874  0.883  1.0
  Ca  Ca3  1  0.329  0.126  0.117  1.0
  Ca  Ca4  1  0.650  0.673  0.197  1.0
  Ca  Ca5  1  0.350  0.327  0.803  1.0
  Fe  Fe6  1  0.911  0.325  0.974  1.0
  Fe  Fe7  1  0.089  0.675  0.026  1.0
  Fe  Fe8  1  0.702  0.949  0.570  1.0
  Fe  Fe9  1  0.298  0.051  0.430  1.0
  Fe  Fe10  1  0.119  0.870  0.712  1.0
  Fe  Fe11  1  0.881  0.130  0.288  1.0
  N  N12  1  0.977  0.106  0.798  1.0
  N  N13  1  0.023  0.894  0.202  1.0
  N  N14  1  0.830  0.700  0.507  1.0
  N  N15  1  0.170  0.300  0.493  1.0
  N  N16  1  0.758  0.530  0.895  1.0
  N  N17  1  0.242  0.470  0.105  1.0
  N  N18  1  0.381  0.935  0.626  1.0
  N  N19  1  0.619  0.065  0.374  1.0
  N  N20  1  0.263  0.761  0.900  1.0
  N  N21  1  0.737  0.239  0.100  1.0
[/CIF]
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