Materials Data on Li7B18O by Materials Project

Abstract

Li7B18O crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.44–2.62 Å. The Li–O bond length is 1.94 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.41–2.74 Å. In the third Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 2.06 Å. In the fourth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.35–2.59 Å. The Li–O bond length is 1.89 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.45–2.77 Å. In the sixth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.54–2.66 Å. The Li–O bond length is 1.97 Å. In the seventh Li site, Li is bonded in a single-bond geometry to eight B and one O atom. There are a spread of Li–B bond distances ranging from 2.43–2.80 Å. The Li–O bond length is 1.92 Å. There are fifteen inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.64–1.77 Å. In the second B site, B is bonded in a 1-coordinate geometry to two equivalent Li and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.83 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.83 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.73 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.76 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.82 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) B–B bond length. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) B–B bond length. In the ninth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.83 Å) B–B bond length. In the eleventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.81 Å. In the twelfth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the thirteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.82 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the fifteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. O is bonded to six Li atoms to form corner-sharing OLi6 octahedra. The corner-sharing octahedral tilt angles are 2°.