The material described by Ca4In2N crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to six equivalent In(1) and one N(1) atom. In the second Ca site, Ca(2) is bonded in a linear geometry to four equivalent In(1) and two equivalent N(1) atoms. In(1) is bonded to four equivalent Ca(2), six equivalent Ca(1), and two equivalent In(1) atoms to form distorted InCa10In2 cuboctahedra that share corners with eight equivalent In(1)Ca10In2 cuboctahedra, corners with two equivalent N(1)Ca6 octahedra, edges with four equivalent In(1)Ca10In2 cuboctahedra, faces with seven equivalent In(1)Ca10In2 cuboctahedra, and faces with four equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 47°. N(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form NCa6 octahedra that share corners with four equivalent In(1)Ca10In2 cuboctahedra, corners with four equivalent N(1)Ca6 octahedra, and faces with eight equivalent In(1)Ca10In2 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4In2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.989
_cell_length_b   14.989
_cell_length_c   14.989
_cell_angle_alpha   161.048
_cell_angle_beta   161.048
_cell_angle_gamma   26.927
_symmetry_Int_Tables_number   1
_cell_volume   355.061
_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  0.169  0.669  0.500  1.0
  Ca  Ca1  1  0.001  0.501  0.500  1.0
  Ca  Ca2  1  0.331  0.831  0.500  1.0
  Ca  Ca3  1  0.419  0.419  0.000  1.0
  Ca  Ca4  1  0.581  0.581  0.000  1.0
  Ca  Ca5  1  0.499  0.999  0.500  1.0
  Ca  Ca6  1  0.749  0.749  0.000  1.0
  Ca  Ca7  1  0.251  0.251  0.000  1.0
  In  In8  1  0.910  0.910  0.000  1.0
  In  In9  1  0.660  0.160  0.500  1.0
  In  In10  1  0.090  0.090  0.000  1.0
  In  In11  1  0.840  0.340  0.500  1.0
  N  N12  1  0.250  0.750  0.500  1.0
  N  N13  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by Ca4In2N crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to six equivalent In(1) and one N(1) atom. In the second Ca site, Ca(2) is bonded in a linear geometry to four equivalent In(1) and two equivalent N(1) atoms. In(1) is bonded to four equivalent Ca(2), six equivalent Ca(1), and two equivalent In(1) atoms to form distorted InCa10In2 cuboctahedra that share corners with eight equivalent In(1)Ca10In2 cuboctahedra, corners with two equivalent N(1)Ca6 octahedra, edges with four equivalent In(1)Ca10In2 cuboctahedra, faces with seven equivalent In(1)Ca10In2 cuboctahedra, and faces with four equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 47°. N(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form NCa6 octahedra that share corners with four equivalent In(1)Ca10In2 cuboctahedra, corners with four equivalent N(1)Ca6 octahedra, and faces with eight equivalent In(1)Ca10In2 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4In2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.989
_cell_length_b   14.989
_cell_length_c   14.989
_cell_angle_alpha   161.048
_cell_angle_beta   161.048
_cell_angle_gamma   26.927
_symmetry_Int_Tables_number   1
_cell_volume   355.061
_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  0.169  0.669  0.500  1.0
  Ca  Ca1  1  0.001  0.501  0.500  1.0
  Ca  Ca2  1  0.331  0.831  0.500  1.0
  Ca  Ca3  1  0.419  0.419  0.000  1.0
  Ca  Ca4  1  0.581  0.581  0.000  1.0
  Ca  Ca5  1  0.499  0.999  0.500  1.0
  Ca  Ca6  1  0.749  0.749  0.000  1.0
  Ca  Ca7  1  0.251  0.251  0.000  1.0
  In  In8  1  0.910  0.910  0.000  1.0
  In  In9  1  0.660  0.160  0.500  1.0
  In  In10  1  0.090  0.090  0.000  1.0
  In  In11  1  0.840  0.340  0.500  1.0
  N  N12  1  0.250  0.750  0.500  1.0
  N  N13  1  0.500  0.500  0.000  1.0
[/CIF]
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