The material described by Li2B6O9F2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(9), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent B(6)O2F2 tetrahedra and corners with two equivalent B(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one F(2) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share corners with two equivalent Li(1)O3F tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(4), one O(6), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(7), and one O(8) atom. In the sixth B site, B(6) is bonded to one O(8), one O(9), one F(1), and one F(2) atom to form BO2F2 tetrahedra that share corners with two equivalent Li(1)O3F tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one B(2) and one B(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one B(3) and one B(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one B(1), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one B(1), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one B(4), and one B(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one B(5) and one B(6) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one B(2), and one B(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one B(6) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one B(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2B6O9F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.527
_cell_length_b   8.527
_cell_length_c   10.165
_cell_angle_alpha   89.384
_cell_angle_beta   89.384
_cell_angle_gamma   146.684
_symmetry_Int_Tables_number   1
_cell_volume   405.727
_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  0.081  0.154  0.621  1.0
  Li  Li1  1  0.154  0.081  0.121  1.0
  Li  Li2  1  0.938  0.453  0.451  1.0
  Li  Li3  1  0.453  0.938  0.951  1.0
  B  B4  1  0.525  0.791  0.516  1.0
  B  B5  1  0.791  0.525  0.016  1.0
  B  B6  1  0.829  0.897  0.356  1.0
  B  B7  1  0.897  0.829  0.856  1.0
  B  B8  1  0.746  0.452  0.778  1.0
  B  B9  1  0.452  0.746  0.278  1.0
  B  B10  1  0.601  0.089  0.659  1.0
  B  B11  1  0.089  0.601  0.159  1.0
  B  B12  1  0.628  0.302  0.244  1.0
  B  B13  1  0.302  0.628  0.744  1.0
  B  B14  1  0.213  0.025  0.412  1.0
  B  B15  1  0.025  0.213  0.912  1.0
  O  O16  1  0.344  0.580  0.629  1.0
  O  O17  1  0.580  0.344  0.129  1.0
  O  O18  1  0.755  0.871  0.484  1.0
  O  O19  1  0.871  0.755  0.984  1.0
  O  O20  1  0.849  0.687  0.753  1.0
  O  O21  1  0.687  0.849  0.253  1.0
  O  O22  1  0.732  0.341  0.672  1.0
  O  O23  1  0.341  0.732  0.172  1.0
  O  O24  1  0.667  0.339  0.904  1.0
  O  O25  1  0.339  0.667  0.404  1.0
  O  O26  1  0.670  0.063  0.549  1.0
  O  O27  1  0.063  0.670  0.049  1.0
  O  O28  1  0.413  0.873  0.755  1.0
  O  O29  1  0.873  0.413  0.255  1.0
  O  O30  1  0.460  0.159  0.353  1.0
  O  O31  1  0.159  0.460  0.853  1.0
  O  O32  1  0.048  0.980  0.319  1.0
  O  O33  1  0.980  0.048  0.819  1.0
  F  F34  1  0.300  0.196  0.518  1.0
  F  F35  1  0.196  0.300  0.018  1.0
  F  F36  1  0.037  0.757  0.470  1.0
  F  F37  1  0.757  0.037  0.970  1.0
[/CIF]
.
The material described by Li2B6O9F2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(9), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent B(6)O2F2 tetrahedra and corners with two equivalent B(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one F(2) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share corners with two equivalent Li(1)O3F tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(4), one O(6), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(7), and one O(8) atom. In the sixth B site, B(6) is bonded to one O(8), one O(9), one F(1), and one F(2) atom to form BO2F2 tetrahedra that share corners with two equivalent Li(1)O3F tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one B(2) and one B(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one B(3) and one B(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one B(1), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one B(1), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one B(4), and one B(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one B(5) and one B(6) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one B(2), and one B(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one B(6) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one B(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2B6O9F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.527
_cell_length_b   8.527
_cell_length_c   10.165
_cell_angle_alpha   89.384
_cell_angle_beta   89.384
_cell_angle_gamma   146.684
_symmetry_Int_Tables_number   1
_cell_volume   405.727
_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  0.081  0.154  0.621  1.0
  Li  Li1  1  0.154  0.081  0.121  1.0
  Li  Li2  1  0.938  0.453  0.451  1.0
  Li  Li3  1  0.453  0.938  0.951  1.0
  B  B4  1  0.525  0.791  0.516  1.0
  B  B5  1  0.791  0.525  0.016  1.0
  B  B6  1  0.829  0.897  0.356  1.0
  B  B7  1  0.897  0.829  0.856  1.0
  B  B8  1  0.746  0.452  0.778  1.0
  B  B9  1  0.452  0.746  0.278  1.0
  B  B10  1  0.601  0.089  0.659  1.0
  B  B11  1  0.089  0.601  0.159  1.0
  B  B12  1  0.628  0.302  0.244  1.0
  B  B13  1  0.302  0.628  0.744  1.0
  B  B14  1  0.213  0.025  0.412  1.0
  B  B15  1  0.025  0.213  0.912  1.0
  O  O16  1  0.344  0.580  0.629  1.0
  O  O17  1  0.580  0.344  0.129  1.0
  O  O18  1  0.755  0.871  0.484  1.0
  O  O19  1  0.871  0.755  0.984  1.0
  O  O20  1  0.849  0.687  0.753  1.0
  O  O21  1  0.687  0.849  0.253  1.0
  O  O22  1  0.732  0.341  0.672  1.0
  O  O23  1  0.341  0.732  0.172  1.0
  O  O24  1  0.667  0.339  0.904  1.0
  O  O25  1  0.339  0.667  0.404  1.0
  O  O26  1  0.670  0.063  0.549  1.0
  O  O27  1  0.063  0.670  0.049  1.0
  O  O28  1  0.413  0.873  0.755  1.0
  O  O29  1  0.873  0.413  0.255  1.0
  O  O30  1  0.460  0.159  0.353  1.0
  O  O31  1  0.159  0.460  0.853  1.0
  O  O32  1  0.048  0.980  0.319  1.0
  O  O33  1  0.980  0.048  0.819  1.0
  F  F34  1  0.300  0.196  0.518  1.0
  F  F35  1  0.196  0.300  0.018  1.0
  F  F36  1  0.037  0.757  0.470  1.0
  F  F37  1  0.757  0.037  0.970  1.0
[/CIF]
.