The compound described by Ca3InN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 5-coordinate geometry to five equivalent N(1) atoms. In(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one In(1) atom to form a mixture of distorted edge and corner-sharing NCa5In octahedra. The corner-sharing octahedral tilt angles range from 9-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3InN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.477
_cell_length_b   7.480
_cell_length_c   5.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   246.459
_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  0.934  0.661  0.250  1.0
  Ca  Ca1  1  0.727  0.066  0.250  1.0
  Ca  Ca2  1  0.339  0.273  0.250  1.0
  Ca  Ca3  1  0.066  0.339  0.750  1.0
  Ca  Ca4  1  0.273  0.934  0.750  1.0
  Ca  Ca5  1  0.661  0.727  0.750  1.0
  In  In6  1  0.667  0.333  0.750  1.0
  In  In7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.933  0.633  0.750  1.0
  N  N9  1  0.700  0.067  0.750  1.0
  N  N10  1  0.367  0.300  0.750  1.0
  N  N11  1  0.067  0.367  0.250  1.0
  N  N12  1  0.300  0.933  0.250  1.0
  N  N13  1  0.633  0.700  0.250  1.0
[/CIF]
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The compound described by Ca3InN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 5-coordinate geometry to five equivalent N(1) atoms. In(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one In(1) atom to form a mixture of distorted edge and corner-sharing NCa5In octahedra. The corner-sharing octahedral tilt angles range from 9-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3InN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.477
_cell_length_b   7.480
_cell_length_c   5.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   246.459
_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  0.934  0.661  0.250  1.0
  Ca  Ca1  1  0.727  0.066  0.250  1.0
  Ca  Ca2  1  0.339  0.273  0.250  1.0
  Ca  Ca3  1  0.066  0.339  0.750  1.0
  Ca  Ca4  1  0.273  0.934  0.750  1.0
  Ca  Ca5  1  0.661  0.727  0.750  1.0
  In  In6  1  0.667  0.333  0.750  1.0
  In  In7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.933  0.633  0.750  1.0
  N  N9  1  0.700  0.067  0.750  1.0
  N  N10  1  0.367  0.300  0.750  1.0
  N  N11  1  0.067  0.367  0.250  1.0
  N  N12  1  0.300  0.933  0.250  1.0
  N  N13  1  0.633  0.700  0.250  1.0
[/CIF]
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