The material described by LiY5(MoO6)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form YO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(4) atoms. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(4), and four equivalent O(3) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Y(1)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Y(2), one Y(3), and two equivalent Mo(1) atoms to form distorted OLiY2Mo2 trigonal bipyramids that share corners with two equivalent O(4)Y3Mo tetrahedra,  a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with two equivalent O(3)LiY4 trigonal bipyramids, edges with four equivalent O(4)Y3Mo tetrahedra,  an edgeedge with one O(1)LiY2Mo2 trigonal bipyramid, and edges with four equivalent O(3)LiY4 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Y(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Y(1), one Y(2), and two equivalent Y(3) atoms to form OLiY4 trigonal bipyramids that share corners with six equivalent O(4)Y3Mo tetrahedra,  a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with four equivalent O(3)LiY4 trigonal bipyramids,  an edgeedge with one O(4)Y3Mo tetrahedra, edges with two equivalent O(1)LiY2Mo2 trigonal bipyramids, edges with three equivalent O(3)LiY4 trigonal bipyramids, and  a faceface with one O(3)LiY4 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Y(3), two equivalent Y(2), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with four equivalent O(4)Y3Mo tetrahedra,  a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with six equivalent O(3)LiY4 trigonal bipyramids, edges with two equivalent O(4)Y3Mo tetrahedra,  an edgeedge with one O(3)LiY4 trigonal bipyramid, and edges with two equivalent O(1)LiY2Mo2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiY5(MoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.949
_cell_length_b   6.924
_cell_length_c   7.394
_cell_angle_alpha   105.359
_cell_angle_beta   90.000
_cell_angle_gamma   115.442
_symmetry_Int_Tables_number   1
_cell_volume   262.924
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Y  Y1  1  0.500  0.000  0.500  1.0
  Y  Y2  1  0.196  0.393  0.844  1.0
  Y  Y3  1  0.804  0.607  0.156  1.0
  Y  Y4  1  0.794  0.589  0.642  1.0
  Y  Y5  1  0.206  0.411  0.358  1.0
  Mo  Mo6  1  0.731  0.000  0.000  1.0
  Mo  Mo7  1  0.269  0.000  0.000  1.0
  O  O8  1  0.002  0.004  0.811  1.0
  O  O9  1  0.998  0.996  0.189  1.0
  O  O10  1  0.493  0.986  0.198  1.0
  O  O11  1  0.507  0.014  0.802  1.0
  O  O12  1  0.617  0.711  0.434  1.0
  O  O13  1  0.907  0.289  0.566  1.0
  O  O14  1  0.383  0.289  0.566  1.0
  O  O15  1  0.404  0.341  0.095  1.0
  O  O16  1  0.064  0.659  0.905  1.0
  O  O17  1  0.596  0.659  0.905  1.0
  O  O18  1  0.936  0.341  0.095  1.0
  O  O19  1  0.093  0.711  0.434  1.0
[/CIF]
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The material described by LiY5(MoO6)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form YO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(4) atoms. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(4), and four equivalent O(3) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Y(1)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Y(2), one Y(3), and two equivalent Mo(1) atoms to form distorted OLiY2Mo2 trigonal bipyramids that share corners with two equivalent O(4)Y3Mo tetrahedra,  a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with two equivalent O(3)LiY4 trigonal bipyramids, edges with four equivalent O(4)Y3Mo tetrahedra,  an edgeedge with one O(1)LiY2Mo2 trigonal bipyramid, and edges with four equivalent O(3)LiY4 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Y(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Y(1), one Y(2), and two equivalent Y(3) atoms to form OLiY4 trigonal bipyramids that share corners with six equivalent O(4)Y3Mo tetrahedra,  a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with four equivalent O(3)LiY4 trigonal bipyramids,  an edgeedge with one O(4)Y3Mo tetrahedra, edges with two equivalent O(1)LiY2Mo2 trigonal bipyramids, edges with three equivalent O(3)LiY4 trigonal bipyramids, and  a faceface with one O(3)LiY4 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Y(3), two equivalent Y(2), and one Mo(1) atom to form OY3Mo tetrahedra that share corners with four equivalent O(4)Y3Mo tetrahedra,  a cornercorner with one O(1)LiY2Mo2 trigonal bipyramid, corners with six equivalent O(3)LiY4 trigonal bipyramids, edges with two equivalent O(4)Y3Mo tetrahedra,  an edgeedge with one O(3)LiY4 trigonal bipyramid, and edges with two equivalent O(1)LiY2Mo2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiY5(MoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.949
_cell_length_b   6.924
_cell_length_c   7.394
_cell_angle_alpha   105.359
_cell_angle_beta   90.000
_cell_angle_gamma   115.442
_symmetry_Int_Tables_number   1
_cell_volume   262.924
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Y  Y1  1  0.500  0.000  0.500  1.0
  Y  Y2  1  0.196  0.393  0.844  1.0
  Y  Y3  1  0.804  0.607  0.156  1.0
  Y  Y4  1  0.794  0.589  0.642  1.0
  Y  Y5  1  0.206  0.411  0.358  1.0
  Mo  Mo6  1  0.731  0.000  0.000  1.0
  Mo  Mo7  1  0.269  0.000  0.000  1.0
  O  O8  1  0.002  0.004  0.811  1.0
  O  O9  1  0.998  0.996  0.189  1.0
  O  O10  1  0.493  0.986  0.198  1.0
  O  O11  1  0.507  0.014  0.802  1.0
  O  O12  1  0.617  0.711  0.434  1.0
  O  O13  1  0.907  0.289  0.566  1.0
  O  O14  1  0.383  0.289  0.566  1.0
  O  O15  1  0.404  0.341  0.095  1.0
  O  O16  1  0.064  0.659  0.905  1.0
  O  O17  1  0.596  0.659  0.905  1.0
  O  O18  1  0.936  0.341  0.095  1.0
  O  O19  1  0.093  0.711  0.434  1.0
[/CIF]
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