Materials Data on BaLi4O3 by Materials Project

Abstract

Li4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.89 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms.