The material described by LiTmSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Tm(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Tm(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-66°. Tm(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TmO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-66°. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra,  an edgeedge with one Tm(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Tm(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Tm(1), and one Si(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Tm(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTmSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.939
_cell_length_b   6.267
_cell_length_c   10.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.779
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Tm  Tm4  1  0.980  0.750  0.277  1.0
  Tm  Tm5  1  0.520  0.750  0.777  1.0
  Tm  Tm6  1  0.020  0.250  0.723  1.0
  Tm  Tm7  1  0.480  0.250  0.223  1.0
  Si  Si8  1  0.417  0.750  0.088  1.0
  Si  Si9  1  0.083  0.750  0.588  1.0
  Si  Si10  1  0.583  0.250  0.912  1.0
  Si  Si11  1  0.917  0.250  0.412  1.0
  O  O12  1  0.226  0.545  0.663  1.0
  O  O13  1  0.774  0.455  0.337  1.0
  O  O14  1  0.274  0.545  0.163  1.0
  O  O15  1  0.226  0.955  0.663  1.0
  O  O16  1  0.726  0.045  0.837  1.0
  O  O17  1  0.255  0.250  0.902  1.0
  O  O18  1  0.726  0.455  0.837  1.0
  O  O19  1  0.774  0.045  0.337  1.0
  O  O20  1  0.745  0.750  0.098  1.0
  O  O21  1  0.245  0.250  0.402  1.0
  O  O22  1  0.713  0.250  0.051  1.0
  O  O23  1  0.755  0.750  0.598  1.0
  O  O24  1  0.787  0.250  0.551  1.0
  O  O25  1  0.213  0.750  0.449  1.0
  O  O26  1  0.287  0.750  0.949  1.0
  O  O27  1  0.274  0.955  0.163  1.0
[/CIF]
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The material described by LiTmSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Tm(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Tm(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-66°. Tm(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TmO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-66°. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra,  an edgeedge with one Tm(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Tm(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Tm(1), and one Si(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Tm(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTmSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.939
_cell_length_b   6.267
_cell_length_c   10.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.779
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Tm  Tm4  1  0.980  0.750  0.277  1.0
  Tm  Tm5  1  0.520  0.750  0.777  1.0
  Tm  Tm6  1  0.020  0.250  0.723  1.0
  Tm  Tm7  1  0.480  0.250  0.223  1.0
  Si  Si8  1  0.417  0.750  0.088  1.0
  Si  Si9  1  0.083  0.750  0.588  1.0
  Si  Si10  1  0.583  0.250  0.912  1.0
  Si  Si11  1  0.917  0.250  0.412  1.0
  O  O12  1  0.226  0.545  0.663  1.0
  O  O13  1  0.774  0.455  0.337  1.0
  O  O14  1  0.274  0.545  0.163  1.0
  O  O15  1  0.226  0.955  0.663  1.0
  O  O16  1  0.726  0.045  0.837  1.0
  O  O17  1  0.255  0.250  0.902  1.0
  O  O18  1  0.726  0.455  0.837  1.0
  O  O19  1  0.774  0.045  0.337  1.0
  O  O20  1  0.745  0.750  0.098  1.0
  O  O21  1  0.245  0.250  0.402  1.0
  O  O22  1  0.713  0.250  0.051  1.0
  O  O23  1  0.755  0.750  0.598  1.0
  O  O24  1  0.787  0.250  0.551  1.0
  O  O25  1  0.213  0.750  0.449  1.0
  O  O26  1  0.287  0.750  0.949  1.0
  O  O27  1  0.274  0.955  0.163  1.0
[/CIF]
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