The material structure described by LiCaN is Baddeleyite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN4 tetrahedra. N(1) is bonded to three equivalent Li(1) and four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing NLi3Ca4 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.648
_cell_length_b   5.525
_cell_length_c   8.478
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.878
_cell_formula_units_Z   4
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
  Li  Li0  1  0.250  0.575  0.047  1.0
  Li  Li1  1  0.750  0.425  0.953  1.0
  Li  Li2  1  0.750  0.075  0.453  1.0
  Li  Li3  1  0.250  0.925  0.547  1.0
  Ca  Ca4  1  0.250  0.474  0.656  1.0
  Ca  Ca5  1  0.750  0.974  0.844  1.0
  Ca  Ca6  1  0.250  0.026  0.156  1.0
  Ca  Ca7  1  0.750  0.526  0.344  1.0
  N  N8  1  0.750  0.739  0.092  1.0
  N  N9  1  0.750  0.761  0.592  1.0
  N  N10  1  0.250  0.261  0.908  1.0
  N  N11  1  0.250  0.239  0.408  1.0
[/CIF]
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The material structure described by LiCaN is Baddeleyite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN4 tetrahedra. N(1) is bonded to three equivalent Li(1) and four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing NLi3Ca4 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.648
_cell_length_b   5.525
_cell_length_c   8.478
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.878
_cell_formula_units_Z   4
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
  Li  Li0  1  0.250  0.575  0.047  1.0
  Li  Li1  1  0.750  0.425  0.953  1.0
  Li  Li2  1  0.750  0.075  0.453  1.0
  Li  Li3  1  0.250  0.925  0.547  1.0
  Ca  Ca4  1  0.250  0.474  0.656  1.0
  Ca  Ca5  1  0.750  0.974  0.844  1.0
  Ca  Ca6  1  0.250  0.026  0.156  1.0
  Ca  Ca7  1  0.750  0.526  0.344  1.0
  N  N8  1  0.750  0.739  0.092  1.0
  N  N9  1  0.750  0.761  0.592  1.0
  N  N10  1  0.250  0.261  0.908  1.0
  N  N11  1  0.250  0.239  0.408  1.0
[/CIF]
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