The material structure described by LiZr2(AsO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2(AsO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.334
_cell_length_b   9.334
_cell_length_c   9.261
_cell_angle_alpha   59.739
_cell_angle_beta   59.739
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   568.333
_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  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.640  0.640  0.079  1.0
  Zr  Zr3  1  0.140  0.140  0.579  1.0
  Zr  Zr4  1  0.360  0.360  0.921  1.0
  Zr  Zr5  1  0.860  0.860  0.421  1.0
  As  As6  1  0.457  0.043  0.750  1.0
  As  As7  1  0.043  0.750  0.750  1.0
  As  As8  1  0.750  0.457  0.750  1.0
  As  As9  1  0.957  0.250  0.250  1.0
  As  As10  1  0.250  0.543  0.250  1.0
  As  As11  1  0.543  0.957  0.250  1.0
  O  O12  1  0.503  0.877  0.935  1.0
  O  O13  1  0.877  0.685  0.935  1.0
  O  O14  1  0.685  0.503  0.935  1.0
  O  O15  1  0.003  0.185  0.435  1.0
  O  O16  1  0.185  0.377  0.435  1.0
  O  O17  1  0.377  0.003  0.435  1.0
  O  O18  1  0.497  0.123  0.065  1.0
  O  O19  1  0.123  0.315  0.065  1.0
  O  O20  1  0.315  0.497  0.065  1.0
  O  O21  1  0.997  0.815  0.565  1.0
  O  O22  1  0.815  0.623  0.565  1.0
  O  O23  1  0.623  0.997  0.565  1.0
  O  O24  1  0.554  0.760  0.268  1.0
  O  O25  1  0.760  0.418  0.268  1.0
  O  O26  1  0.418  0.554  0.268  1.0
  O  O27  1  0.054  0.918  0.768  1.0
  O  O28  1  0.918  0.260  0.768  1.0
  O  O29  1  0.260  0.054  0.768  1.0
  O  O30  1  0.446  0.240  0.732  1.0
  O  O31  1  0.240  0.582  0.732  1.0
  O  O32  1  0.582  0.446  0.732  1.0
  O  O33  1  0.946  0.082  0.232  1.0
  O  O34  1  0.082  0.740  0.232  1.0
  O  O35  1  0.740  0.946  0.232  1.0
[/CIF]
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The material structure described by LiZr2(AsO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2(AsO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.334
_cell_length_b   9.334
_cell_length_c   9.261
_cell_angle_alpha   59.739
_cell_angle_beta   59.739
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   568.333
_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  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.640  0.640  0.079  1.0
  Zr  Zr3  1  0.140  0.140  0.579  1.0
  Zr  Zr4  1  0.360  0.360  0.921  1.0
  Zr  Zr5  1  0.860  0.860  0.421  1.0
  As  As6  1  0.457  0.043  0.750  1.0
  As  As7  1  0.043  0.750  0.750  1.0
  As  As8  1  0.750  0.457  0.750  1.0
  As  As9  1  0.957  0.250  0.250  1.0
  As  As10  1  0.250  0.543  0.250  1.0
  As  As11  1  0.543  0.957  0.250  1.0
  O  O12  1  0.503  0.877  0.935  1.0
  O  O13  1  0.877  0.685  0.935  1.0
  O  O14  1  0.685  0.503  0.935  1.0
  O  O15  1  0.003  0.185  0.435  1.0
  O  O16  1  0.185  0.377  0.435  1.0
  O  O17  1  0.377  0.003  0.435  1.0
  O  O18  1  0.497  0.123  0.065  1.0
  O  O19  1  0.123  0.315  0.065  1.0
  O  O20  1  0.315  0.497  0.065  1.0
  O  O21  1  0.997  0.815  0.565  1.0
  O  O22  1  0.815  0.623  0.565  1.0
  O  O23  1  0.623  0.997  0.565  1.0
  O  O24  1  0.554  0.760  0.268  1.0
  O  O25  1  0.760  0.418  0.268  1.0
  O  O26  1  0.418  0.554  0.268  1.0
  O  O27  1  0.054  0.918  0.768  1.0
  O  O28  1  0.918  0.260  0.768  1.0
  O  O29  1  0.260  0.054  0.768  1.0
  O  O30  1  0.446  0.240  0.732  1.0
  O  O31  1  0.240  0.582  0.732  1.0
  O  O32  1  0.582  0.446  0.732  1.0
  O  O33  1  0.946  0.082  0.232  1.0
  O  O34  1  0.082  0.740  0.232  1.0
  O  O35  1  0.740  0.946  0.232  1.0
[/CIF]
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