Results for “B-Be-Li-O” | Engineering Papers

DOE OSTI2020

Materials Data on LiBeBO3 by Materials Project

LiBeBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five equivalent BeO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with five equivalent LiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.72 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Be2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Be2+, and one B3+ atom to form distorted edge-sharing OLiBe2B tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li14Be6(BO3)9 by Materials Project

Li14Be6(BO3)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent BeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second Li site, Li is bonded in a trigonal planar geometry to three equivalent O atoms. All Li–O bond lengths are 1.95 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six equivalent O atoms. All Li–O bond lengths are 2.26 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Be–O bond length. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Li, one Be, and one B atom to form a mixture of distorted corner and edge-sharing OLi2BeB tetrahedra. In the second O site, O is bonded to two equivalent Li, one Be, and one B atom to form distorted corner-sharing OLi2BeB tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one Be, and one B atom. In the fourth O site, O is bonded to two Li, one Be, and one B atom to form a mixture of distorted corner and edge-sharing OLi2BeB tetrahedra. In the fifth O site, O is bonded to three Li and one B atom to form corner-sharing OLi3B tetrahedra.

36 MATERIALS SCIENCE↗