The compound described by LiCa2C3H crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a distorted linear geometry to four equivalent C(1) and two equivalent H(1) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent C(1), two equivalent C(2), and two equivalent H(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Ca(1), and one C(2) atom. In the second C site, C(2) is bonded to four equivalent Ca(1) and two equivalent C(1) atoms to form CCa4C2 octahedra that share corners with eight equivalent H(1)Li2Ca4 octahedra and edges with two equivalent C(2)Ca4C2 octahedra. The corner-sharing octahedral tilt angles are 80°. H(1) is bonded to two equivalent Li(1) and four equivalent Ca(1) atoms to form HLi2Ca4 octahedra that share corners with six equivalent H(1)Li2Ca4 octahedra and corners with eight equivalent C(2)Ca4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-80°. is represented by the CIF card [CIF]
data_LiCa2HC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.818
_cell_length_b   6.818
_cell_length_c   3.776
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.505
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.682  0.182  0.500  1.0
  Ca  Ca3  1  0.318  0.818  0.500  1.0
  Ca  Ca4  1  0.182  0.318  0.500  1.0
  Ca  Ca5  1  0.818  0.682  0.500  1.0
  H  H6  1  0.500  0.500  0.500  1.0
  H  H7  1  0.000  0.000  0.500  1.0
  C  C8  1  0.138  0.638  0.000  1.0
  C  C9  1  0.862  0.362  0.000  1.0
  C  C10  1  0.638  0.862  0.000  1.0
  C  C11  1  0.362  0.138  0.000  1.0
  C  C12  1  0.500  0.000  0.000  1.0
  C  C13  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by LiCa2C3H crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a distorted linear geometry to four equivalent C(1) and two equivalent H(1) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent C(1), two equivalent C(2), and two equivalent H(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Ca(1), and one C(2) atom. In the second C site, C(2) is bonded to four equivalent Ca(1) and two equivalent C(1) atoms to form CCa4C2 octahedra that share corners with eight equivalent H(1)Li2Ca4 octahedra and edges with two equivalent C(2)Ca4C2 octahedra. The corner-sharing octahedral tilt angles are 80°. H(1) is bonded to two equivalent Li(1) and four equivalent Ca(1) atoms to form HLi2Ca4 octahedra that share corners with six equivalent H(1)Li2Ca4 octahedra and corners with eight equivalent C(2)Ca4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-80°. is represented by the CIF card [CIF]
data_LiCa2HC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.818
_cell_length_b   6.818
_cell_length_c   3.776
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.505
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.682  0.182  0.500  1.0
  Ca  Ca3  1  0.318  0.818  0.500  1.0
  Ca  Ca4  1  0.182  0.318  0.500  1.0
  Ca  Ca5  1  0.818  0.682  0.500  1.0
  H  H6  1  0.500  0.500  0.500  1.0
  H  H7  1  0.000  0.000  0.500  1.0
  C  C8  1  0.138  0.638  0.000  1.0
  C  C9  1  0.862  0.362  0.000  1.0
  C  C10  1  0.638  0.862  0.000  1.0
  C  C11  1  0.362  0.138  0.000  1.0
  C  C12  1  0.500  0.000  0.000  1.0
  C  C13  1  0.000  0.500  0.000  1.0
[/CIF]
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