The material described by LiTiSn(PO4)3 crystallizes in the trigonal R3c space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiTiSn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.746
_cell_length_b   8.746
_cell_length_c   8.746
_cell_angle_alpha   59.585
_cell_angle_beta   59.585
_cell_angle_gamma   59.585
_symmetry_Int_Tables_number   1
_cell_volume   468.540
_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  0.501  0.501  0.501  1.0
  Li  Li1  1  0.001  0.001  0.001  1.0
  Ti  Ti2  1  0.642  0.642  0.642  1.0
  Ti  Ti3  1  0.142  0.142  0.142  1.0
  Sn  Sn4  1  0.357  0.357  0.357  1.0
  Sn  Sn5  1  0.857  0.857  0.857  1.0
  P  P6  1  0.455  0.041  0.752  1.0
  P  P7  1  0.041  0.752  0.455  1.0
  P  P8  1  0.752  0.455  0.041  1.0
  P  P9  1  0.955  0.252  0.541  1.0
  P  P10  1  0.252  0.541  0.955  1.0
  P  P11  1  0.541  0.955  0.252  1.0
  O  O12  1  0.501  0.875  0.697  1.0
  O  O13  1  0.875  0.697  0.501  1.0
  O  O14  1  0.697  0.501  0.875  1.0
  O  O15  1  0.001  0.197  0.375  1.0
  O  O16  1  0.197  0.375  0.001  1.0
  O  O17  1  0.375  0.001  0.197  1.0
  O  O18  1  0.510  0.113  0.304  1.0
  O  O19  1  0.113  0.304  0.510  1.0
  O  O20  1  0.304  0.510  0.113  1.0
  O  O21  1  0.010  0.804  0.613  1.0
  O  O22  1  0.804  0.613  0.010  1.0
  O  O23  1  0.613  0.010  0.804  1.0
  O  O24  1  0.559  0.766  0.417  1.0
  O  O25  1  0.766  0.417  0.559  1.0
  O  O26  1  0.417  0.559  0.766  1.0
  O  O27  1  0.059  0.917  0.266  1.0
  O  O28  1  0.917  0.266  0.059  1.0
  O  O29  1  0.266  0.059  0.917  1.0
  O  O30  1  0.440  0.231  0.587  1.0
  O  O31  1  0.231  0.587  0.440  1.0
  O  O32  1  0.587  0.440  0.231  1.0
  O  O33  1  0.940  0.087  0.731  1.0
  O  O34  1  0.087  0.731  0.940  1.0
  O  O35  1  0.731  0.940  0.087  1.0
[/CIF]
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The material described by LiTiSn(PO4)3 crystallizes in the trigonal R3c space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiTiSn(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.746
_cell_length_b   8.746
_cell_length_c   8.746
_cell_angle_alpha   59.585
_cell_angle_beta   59.585
_cell_angle_gamma   59.585
_symmetry_Int_Tables_number   1
_cell_volume   468.540
_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  0.501  0.501  0.501  1.0
  Li  Li1  1  0.001  0.001  0.001  1.0
  Ti  Ti2  1  0.642  0.642  0.642  1.0
  Ti  Ti3  1  0.142  0.142  0.142  1.0
  Sn  Sn4  1  0.357  0.357  0.357  1.0
  Sn  Sn5  1  0.857  0.857  0.857  1.0
  P  P6  1  0.455  0.041  0.752  1.0
  P  P7  1  0.041  0.752  0.455  1.0
  P  P8  1  0.752  0.455  0.041  1.0
  P  P9  1  0.955  0.252  0.541  1.0
  P  P10  1  0.252  0.541  0.955  1.0
  P  P11  1  0.541  0.955  0.252  1.0
  O  O12  1  0.501  0.875  0.697  1.0
  O  O13  1  0.875  0.697  0.501  1.0
  O  O14  1  0.697  0.501  0.875  1.0
  O  O15  1  0.001  0.197  0.375  1.0
  O  O16  1  0.197  0.375  0.001  1.0
  O  O17  1  0.375  0.001  0.197  1.0
  O  O18  1  0.510  0.113  0.304  1.0
  O  O19  1  0.113  0.304  0.510  1.0
  O  O20  1  0.304  0.510  0.113  1.0
  O  O21  1  0.010  0.804  0.613  1.0
  O  O22  1  0.804  0.613  0.010  1.0
  O  O23  1  0.613  0.010  0.804  1.0
  O  O24  1  0.559  0.766  0.417  1.0
  O  O25  1  0.766  0.417  0.559  1.0
  O  O26  1  0.417  0.559  0.766  1.0
  O  O27  1  0.059  0.917  0.266  1.0
  O  O28  1  0.917  0.266  0.059  1.0
  O  O29  1  0.266  0.059  0.917  1.0
  O  O30  1  0.440  0.231  0.587  1.0
  O  O31  1  0.231  0.587  0.440  1.0
  O  O32  1  0.587  0.440  0.231  1.0
  O  O33  1  0.940  0.087  0.731  1.0
  O  O34  1  0.087  0.731  0.940  1.0
  O  O35  1  0.731  0.940  0.087  1.0
[/CIF]
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