The material structure described by Li6BeF4ZrF8 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with two equivalent Be(1)F4 tetrahedra, and edges with four equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Be(1)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. Be(1) is bonded to four equivalent F(1) atoms to form BeF4 tetrahedra that share corners with four equivalent Li(1)F6 octahedra and corners with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. Zr(1) is bonded in a 8-coordinate geometry to four equivalent F(2) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Be(1) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FLi3Zr tetrahedra. In the third F site, F(3) is bonded to one Li(1), two equivalent Li(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FLi3Zr trigonal pyramids. is represented by the CIF file [CIF]
data_Li6ZrBeF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.533
_cell_length_b   10.533
_cell_length_c   10.533
_cell_angle_alpha   143.021
_cell_angle_beta   143.021
_cell_angle_gamma   53.294
_symmetry_Int_Tables_number   1
_cell_volume   420.178
_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  0.978  0.478  0.500  1.0
  Li  Li1  1  0.875  0.359  0.984  1.0
  Li  Li2  1  0.522  0.022  0.500  1.0
  Li  Li3  1  0.375  0.891  0.016  1.0
  Li  Li4  1  0.641  0.125  0.016  1.0
  Li  Li5  1  0.375  0.359  0.484  1.0
  Li  Li6  1  0.641  0.625  0.516  1.0
  Li  Li7  1  0.109  0.625  0.984  1.0
  Li  Li8  1  0.875  0.891  0.516  1.0
  Li  Li9  1  0.109  0.125  0.484  1.0
  Li  Li10  1  0.228  0.228  0.000  1.0
  Li  Li11  1  0.772  0.772  0.000  1.0
  Zr  Zr12  1  0.250  0.750  0.500  1.0
  Zr  Zr13  1  0.500  0.500  0.000  1.0
  Be  Be14  1  0.000  0.000  0.000  1.0
  Be  Be15  1  0.750  0.250  0.500  1.0
  F  F16  1  0.950  0.759  0.809  1.0
  F  F17  1  0.241  0.050  0.191  1.0
  F  F18  1  0.890  0.200  0.691  1.0
  F  F19  1  0.453  0.169  0.716  1.0
  F  F20  1  0.645  0.416  0.229  1.0
  F  F21  1  0.564  0.834  0.729  1.0
  F  F22  1  0.584  0.814  0.229  1.0
  F  F23  1  0.166  0.436  0.271  1.0
  F  F24  1  0.584  0.355  0.771  1.0
  F  F25  1  0.297  0.081  0.784  1.0
  F  F26  1  0.166  0.895  0.729  1.0
  F  F27  1  0.453  0.737  0.284  1.0
  F  F28  1  0.860  0.050  0.809  1.0
  F  F29  1  0.800  0.110  0.309  1.0
  F  F30  1  0.297  0.513  0.216  1.0
  F  F31  1  0.509  0.200  0.309  1.0
  F  F32  1  0.800  0.491  0.691  1.0
  F  F33  1  0.950  0.140  0.191  1.0
  F  F34  1  0.186  0.416  0.771  1.0
  F  F35  1  0.105  0.834  0.271  1.0
  F  F36  1  0.831  0.547  0.284  1.0
  F  F37  1  0.263  0.547  0.716  1.0
  F  F38  1  0.487  0.703  0.784  1.0
  F  F39  1  0.919  0.703  0.216  1.0
[/CIF]
.
The material structure described by Li6BeF4ZrF8 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with two equivalent Be(1)F4 tetrahedra, and edges with four equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Be(1)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. Be(1) is bonded to four equivalent F(1) atoms to form BeF4 tetrahedra that share corners with four equivalent Li(1)F6 octahedra and corners with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. Zr(1) is bonded in a 8-coordinate geometry to four equivalent F(2) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Be(1) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FLi3Zr tetrahedra. In the third F site, F(3) is bonded to one Li(1), two equivalent Li(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing FLi3Zr trigonal pyramids. is represented by the CIF file [CIF]
data_Li6ZrBeF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.533
_cell_length_b   10.533
_cell_length_c   10.533
_cell_angle_alpha   143.021
_cell_angle_beta   143.021
_cell_angle_gamma   53.294
_symmetry_Int_Tables_number   1
_cell_volume   420.178
_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  0.978  0.478  0.500  1.0
  Li  Li1  1  0.875  0.359  0.984  1.0
  Li  Li2  1  0.522  0.022  0.500  1.0
  Li  Li3  1  0.375  0.891  0.016  1.0
  Li  Li4  1  0.641  0.125  0.016  1.0
  Li  Li5  1  0.375  0.359  0.484  1.0
  Li  Li6  1  0.641  0.625  0.516  1.0
  Li  Li7  1  0.109  0.625  0.984  1.0
  Li  Li8  1  0.875  0.891  0.516  1.0
  Li  Li9  1  0.109  0.125  0.484  1.0
  Li  Li10  1  0.228  0.228  0.000  1.0
  Li  Li11  1  0.772  0.772  0.000  1.0
  Zr  Zr12  1  0.250  0.750  0.500  1.0
  Zr  Zr13  1  0.500  0.500  0.000  1.0
  Be  Be14  1  0.000  0.000  0.000  1.0
  Be  Be15  1  0.750  0.250  0.500  1.0
  F  F16  1  0.950  0.759  0.809  1.0
  F  F17  1  0.241  0.050  0.191  1.0
  F  F18  1  0.890  0.200  0.691  1.0
  F  F19  1  0.453  0.169  0.716  1.0
  F  F20  1  0.645  0.416  0.229  1.0
  F  F21  1  0.564  0.834  0.729  1.0
  F  F22  1  0.584  0.814  0.229  1.0
  F  F23  1  0.166  0.436  0.271  1.0
  F  F24  1  0.584  0.355  0.771  1.0
  F  F25  1  0.297  0.081  0.784  1.0
  F  F26  1  0.166  0.895  0.729  1.0
  F  F27  1  0.453  0.737  0.284  1.0
  F  F28  1  0.860  0.050  0.809  1.0
  F  F29  1  0.800  0.110  0.309  1.0
  F  F30  1  0.297  0.513  0.216  1.0
  F  F31  1  0.509  0.200  0.309  1.0
  F  F32  1  0.800  0.491  0.691  1.0
  F  F33  1  0.950  0.140  0.191  1.0
  F  F34  1  0.186  0.416  0.771  1.0
  F  F35  1  0.105  0.834  0.271  1.0
  F  F36  1  0.831  0.547  0.284  1.0
  F  F37  1  0.263  0.547  0.716  1.0
  F  F38  1  0.487  0.703  0.784  1.0
  F  F39  1  0.919  0.703  0.216  1.0
[/CIF]
.