Materials Data on LiB5O13 by Materials Project

LiB5O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.89 Å) and two longer (2.37 Å) Li–O bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.50 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.31 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Li and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Li and one B atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Li and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.