The compound described by Ca6Cr2N6H crystallizes in the trigonal R-3 space group. Ca(1) is bonded to five equivalent N(1) and one H(1) atom to form a mixture of distorted corner and edge-sharing CaHN5 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Cr(1) is bonded in a trigonal non-coplanar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one Cr(1) atom to form distorted NCa5Cr octahedra that share  a cornercorner with one H(1)Ca6 octahedra, corners with six equivalent N(1)Ca5Cr octahedra, edges with two equivalent H(1)Ca6 octahedra, and edges with eight equivalent N(1)Ca5Cr octahedra. The corner-sharing octahedral tilt angles range from 10-84°. H(1) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with six equivalent N(1)Ca5Cr octahedra and edges with twelve equivalent N(1)Ca5Cr octahedra. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF file [CIF]
data_Ca6Cr2HN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.033
_cell_length_b   6.033
_cell_length_c   6.033
_cell_angle_alpha   96.366
_cell_angle_beta   96.366
_cell_angle_gamma   96.366
_symmetry_Int_Tables_number   1
_cell_volume   215.208
_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  0.626  0.109  0.787  1.0
  Ca  Ca1  1  0.109  0.787  0.626  1.0
  Ca  Ca2  1  0.787  0.626  0.109  1.0
  Ca  Ca3  1  0.374  0.891  0.213  1.0
  Ca  Ca4  1  0.891  0.213  0.374  1.0
  Ca  Ca5  1  0.213  0.374  0.891  1.0
  Cr  Cr6  1  0.622  0.622  0.622  1.0
  Cr  Cr7  1  0.378  0.378  0.378  1.0
  H  H8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.725  0.847  0.471  1.0
  N  N10  1  0.847  0.471  0.725  1.0
  N  N11  1  0.471  0.725  0.847  1.0
  N  N12  1  0.275  0.153  0.529  1.0
  N  N13  1  0.153  0.529  0.275  1.0
  N  N14  1  0.529  0.275  0.153  1.0
[/CIF]
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The compound described by Ca6Cr2N6H crystallizes in the trigonal R-3 space group. Ca(1) is bonded to five equivalent N(1) and one H(1) atom to form a mixture of distorted corner and edge-sharing CaHN5 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Cr(1) is bonded in a trigonal non-coplanar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one Cr(1) atom to form distorted NCa5Cr octahedra that share  a cornercorner with one H(1)Ca6 octahedra, corners with six equivalent N(1)Ca5Cr octahedra, edges with two equivalent H(1)Ca6 octahedra, and edges with eight equivalent N(1)Ca5Cr octahedra. The corner-sharing octahedral tilt angles range from 10-84°. H(1) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with six equivalent N(1)Ca5Cr octahedra and edges with twelve equivalent N(1)Ca5Cr octahedra. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF file [CIF]
data_Ca6Cr2HN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.033
_cell_length_b   6.033
_cell_length_c   6.033
_cell_angle_alpha   96.366
_cell_angle_beta   96.366
_cell_angle_gamma   96.366
_symmetry_Int_Tables_number   1
_cell_volume   215.208
_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  0.626  0.109  0.787  1.0
  Ca  Ca1  1  0.109  0.787  0.626  1.0
  Ca  Ca2  1  0.787  0.626  0.109  1.0
  Ca  Ca3  1  0.374  0.891  0.213  1.0
  Ca  Ca4  1  0.891  0.213  0.374  1.0
  Ca  Ca5  1  0.213  0.374  0.891  1.0
  Cr  Cr6  1  0.622  0.622  0.622  1.0
  Cr  Cr7  1  0.378  0.378  0.378  1.0
  H  H8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.725  0.847  0.471  1.0
  N  N10  1  0.847  0.471  0.725  1.0
  N  N11  1  0.471  0.725  0.847  1.0
  N  N12  1  0.275  0.153  0.529  1.0
  N  N13  1  0.153  0.529  0.275  1.0
  N  N14  1  0.529  0.275  0.153  1.0
[/CIF]
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