The material described by Li4Y3ZrO8 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) 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 two equivalent Y(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Y(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Y(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Y site, Y(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form YO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Y(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Y(1), one Y(2), and one Zr(1) atom to form OLi3Y2Zr octahedra that share corners with six equivalent O(1)Li3Y2Zr octahedra, edges with four equivalent O(1)Li3Y2Zr octahedra, edges with four equivalent O(2)Li3Y2Zr octahedra, and edges with four equivalent O(3)Li3Y3 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Y(1), and one Zr(1) atom to form distorted OLi3Y2Zr octahedra that share corners with two equivalent O(2)Li3Y2Zr octahedra, corners with four equivalent O(3)Li3Y3 octahedra, edges with two equivalent O(2)Li3Y2Zr octahedra, edges with two equivalent O(3)Li3Y3 octahedra, and edges with eight equivalent O(1)Li3Y2Zr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one Y(2), and two equivalent Y(1) atoms to form OLi3Y3 octahedra that share corners with two equivalent O(3)Li3Y3 octahedra, corners with four equivalent O(2)Li3Y2Zr octahedra, edges with two equivalent O(2)Li3Y2Zr octahedra, edges with two equivalent O(3)Li3Y3 octahedra, and edges with eight equivalent O(1)Li3Y2Zr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li4Y3ZrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.785
_cell_length_b   5.785
_cell_length_c   6.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.444
_symmetry_Int_Tables_number   1
_cell_volume   195.232
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.255  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.745  1.0
  Y  Y4  1  0.000  0.500  0.248  1.0
  Y  Y5  1  0.500  0.500  0.500  1.0
  Y  Y6  1  0.500  0.000  0.752  1.0
  Zr  Zr7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.238  0.251  0.241  1.0
  O  O9  1  0.762  0.749  0.241  1.0
  O  O10  1  0.230  0.770  0.000  1.0
  O  O11  1  0.770  0.230  0.000  1.0
  O  O12  1  0.739  0.261  0.500  1.0
  O  O13  1  0.261  0.739  0.500  1.0
  O  O14  1  0.251  0.238  0.759  1.0
  O  O15  1  0.749  0.762  0.759  1.0
[/CIF]
.
The material described by Li4Y3ZrO8 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) 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 two equivalent Y(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Y(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Y(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second Y site, Y(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form YO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Y(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Y(1), one Y(2), and one Zr(1) atom to form OLi3Y2Zr octahedra that share corners with six equivalent O(1)Li3Y2Zr octahedra, edges with four equivalent O(1)Li3Y2Zr octahedra, edges with four equivalent O(2)Li3Y2Zr octahedra, and edges with four equivalent O(3)Li3Y3 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Y(1), and one Zr(1) atom to form distorted OLi3Y2Zr octahedra that share corners with two equivalent O(2)Li3Y2Zr octahedra, corners with four equivalent O(3)Li3Y3 octahedra, edges with two equivalent O(2)Li3Y2Zr octahedra, edges with two equivalent O(3)Li3Y3 octahedra, and edges with eight equivalent O(1)Li3Y2Zr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one Y(2), and two equivalent Y(1) atoms to form OLi3Y3 octahedra that share corners with two equivalent O(3)Li3Y3 octahedra, corners with four equivalent O(2)Li3Y2Zr octahedra, edges with two equivalent O(2)Li3Y2Zr octahedra, edges with two equivalent O(3)Li3Y3 octahedra, and edges with eight equivalent O(1)Li3Y2Zr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li4Y3ZrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.785
_cell_length_b   5.785
_cell_length_c   6.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.444
_symmetry_Int_Tables_number   1
_cell_volume   195.232
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.255  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.745  1.0
  Y  Y4  1  0.000  0.500  0.248  1.0
  Y  Y5  1  0.500  0.500  0.500  1.0
  Y  Y6  1  0.500  0.000  0.752  1.0
  Zr  Zr7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.238  0.251  0.241  1.0
  O  O9  1  0.762  0.749  0.241  1.0
  O  O10  1  0.230  0.770  0.000  1.0
  O  O11  1  0.770  0.230  0.000  1.0
  O  O12  1  0.739  0.261  0.500  1.0
  O  O13  1  0.261  0.739  0.500  1.0
  O  O14  1  0.251  0.238  0.759  1.0
  O  O15  1  0.749  0.762  0.759  1.0
[/CIF]
.