The material structure described by Ca11(FeN5)2 crystallizes in the monoclinic Cm space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(5) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(6), two equivalent N(3), and two equivalent N(5) atoms. In the third Ca site, Ca(3) 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 fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one N(6), two equivalent N(3), and two equivalent N(4) atoms. In the fifth Ca site, Ca(5) is bonded to one N(6), two equivalent N(3), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. In the sixth Ca site, Ca(6) is bonded in a 2-coordinate geometry to one N(6), two equivalent N(3), and two equivalent N(5) atoms. In the seventh Ca site, Ca(7) 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 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(6) and two equivalent N(3) atoms. There are six inequivalent N sites. In the first N site, N(6) is bonded in a 7-coordinate geometry to one Ca(4), one Ca(6), two equivalent Ca(2), two equivalent Ca(5), and one Fe(2) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(7), two equivalent Ca(1), two equivalent Ca(3), and one Fe(1) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Ca(7), two equivalent Ca(1), two equivalent Ca(3), and one Fe(1) atom. In the fourth N site, N(3) is bonded in a 7-coordinate geometry to one Ca(4), one Ca(6), two equivalent Ca(2), two equivalent Ca(5), and one Fe(2) atom. In the fifth N site, N(4) is bonded to one Ca(4), one Ca(7), two equivalent Ca(3), and two equivalent Ca(5) atoms to form edge-sharing NCa6 octahedra. In the sixth N site, N(5) is bonded to one Ca(6), two equivalent Ca(1), and two equivalent Ca(2) atoms to form a mixture of corner and edge-sharing NCa5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca11(FeN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.194
_cell_length_b   6.194
_cell_length_c   12.253
_cell_angle_alpha   89.823
_cell_angle_beta   89.823
_cell_angle_gamma   118.073
_symmetry_Int_Tables_number   1
_cell_volume   414.812
_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  0.995  0.569  0.118  1.0
  Ca  Ca1  1  0.405  0.018  0.880  1.0
  Ca  Ca2  1  0.610  0.002  0.382  1.0
  Ca  Ca3  1  0.594  0.594  0.619  1.0
  Ca  Ca4  1  0.395  0.000  0.615  1.0
  Ca  Ca5  1  0.603  0.603  0.910  1.0
  Ca  Ca6  1  0.018  0.405  0.880  1.0
  Ca  Ca7  1  0.002  0.610  0.382  1.0
  Ca  Ca8  1  0.407  0.407  0.362  1.0
  Ca  Ca9  1  0.569  0.995  0.118  1.0
  Ca  Ca10  1  0.000  0.395  0.615  1.0
  Fe  Fe11  1  0.009  0.009  0.249  1.0
  Fe  Fe12  1  0.991  0.991  0.746  1.0
  N  N13  1  0.277  0.986  0.263  1.0
  N  N14  1  0.744  0.744  0.268  1.0
  N  N15  1  0.717  0.999  0.740  1.0
  N  N16  1  0.333  0.666  0.500  1.0
  N  N17  1  0.695  0.321  0.991  1.0
  N  N18  1  0.666  0.333  0.500  1.0
  N  N19  1  0.321  0.695  0.991  1.0
  N  N20  1  0.265  0.265  0.747  1.0
  N  N21  1  0.999  0.717  0.740  1.0
  N  N22  1  0.986  0.277  0.263  1.0
[/CIF]
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The material structure described by Ca11(FeN5)2 crystallizes in the monoclinic Cm space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(5) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(6), two equivalent N(3), and two equivalent N(5) atoms. In the third Ca site, Ca(3) 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 fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one N(6), two equivalent N(3), and two equivalent N(4) atoms. In the fifth Ca site, Ca(5) is bonded to one N(6), two equivalent N(3), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. In the sixth Ca site, Ca(6) is bonded in a 2-coordinate geometry to one N(6), two equivalent N(3), and two equivalent N(5) atoms. In the seventh Ca site, Ca(7) 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 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(6) and two equivalent N(3) atoms. There are six inequivalent N sites. In the first N site, N(6) is bonded in a 7-coordinate geometry to one Ca(4), one Ca(6), two equivalent Ca(2), two equivalent Ca(5), and one Fe(2) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(7), two equivalent Ca(1), two equivalent Ca(3), and one Fe(1) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Ca(7), two equivalent Ca(1), two equivalent Ca(3), and one Fe(1) atom. In the fourth N site, N(3) is bonded in a 7-coordinate geometry to one Ca(4), one Ca(6), two equivalent Ca(2), two equivalent Ca(5), and one Fe(2) atom. In the fifth N site, N(4) is bonded to one Ca(4), one Ca(7), two equivalent Ca(3), and two equivalent Ca(5) atoms to form edge-sharing NCa6 octahedra. In the sixth N site, N(5) is bonded to one Ca(6), two equivalent Ca(1), and two equivalent Ca(2) atoms to form a mixture of corner and edge-sharing NCa5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca11(FeN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.194
_cell_length_b   6.194
_cell_length_c   12.253
_cell_angle_alpha   89.823
_cell_angle_beta   89.823
_cell_angle_gamma   118.073
_symmetry_Int_Tables_number   1
_cell_volume   414.812
_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  0.995  0.569  0.118  1.0
  Ca  Ca1  1  0.405  0.018  0.880  1.0
  Ca  Ca2  1  0.610  0.002  0.382  1.0
  Ca  Ca3  1  0.594  0.594  0.619  1.0
  Ca  Ca4  1  0.395  0.000  0.615  1.0
  Ca  Ca5  1  0.603  0.603  0.910  1.0
  Ca  Ca6  1  0.018  0.405  0.880  1.0
  Ca  Ca7  1  0.002  0.610  0.382  1.0
  Ca  Ca8  1  0.407  0.407  0.362  1.0
  Ca  Ca9  1  0.569  0.995  0.118  1.0
  Ca  Ca10  1  0.000  0.395  0.615  1.0
  Fe  Fe11  1  0.009  0.009  0.249  1.0
  Fe  Fe12  1  0.991  0.991  0.746  1.0
  N  N13  1  0.277  0.986  0.263  1.0
  N  N14  1  0.744  0.744  0.268  1.0
  N  N15  1  0.717  0.999  0.740  1.0
  N  N16  1  0.333  0.666  0.500  1.0
  N  N17  1  0.695  0.321  0.991  1.0
  N  N18  1  0.666  0.333  0.500  1.0
  N  N19  1  0.321  0.695  0.991  1.0
  N  N20  1  0.265  0.265  0.747  1.0
  N  N21  1  0.999  0.717  0.740  1.0
  N  N22  1  0.986  0.277  0.263  1.0
[/CIF]
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