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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiB6O9F by Materials Project

LiB6O9F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share a cornercorner with one BO3F tetrahedra and an edgeedge with one BO3F tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. The Li–F bond length is 2.03 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to three O2- and one F1- atom to form BO3F tetrahedra that share a cornercorner with one LiO4F trigonal bipyramid and an edgeedge with one LiO4F trigonal bipyramid. There is two shorter (1.46 Å) and one longer (1.49 Å) B–O bond length. The B–F bond length is 1.47 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. F1- is bonded in a distorted water-like geometry to one Li1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2B3O4F3 by Materials Project

Li2B3O4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with four BO3F tetrahedra. There is one shorter (1.96 Å) and one longer (1.99 Å) Li–O bond length. Both Li–F bond lengths are 1.91 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. There are one shorter (1.86 Å) and one longer (2.58 Å) Li–F bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to three O2- and one F1- atom to form BO3F tetrahedra that share a cornercorner with one LiO2F2 tetrahedra and a cornercorner with one BO2F2 tetrahedra. All B–O bond lengths are 1.46 Å. The B–F bond length is 1.46 Å. In the second B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one BO3F tetrahedra and corners with three equivalent LiO2F2 tetrahedra. There is one shorter (1.44 Å) and one longer (1.46 Å) B–O bond length. There is one shorter (1.45 Å) and one longer (1.46 Å) B–F bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two B3+ atoms to form distorted corner-sharing OLi2B2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2B6O9F2 by Materials Project

Li2B6O9F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.03–2.64 Å. The Li–F bond length is 1.95 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the sixth B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent LiO3F tetrahedra. There is one shorter (1.43 Å) and one longer (1.47 Å) B–O bond length. There is one shorter (1.43 Å) and one longer (1.44 Å) B–F bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom.

36 MATERIALS SCIENCE↗