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 1.89 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 1.95–2.32 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 1.92–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the fifth 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 1.94–2.14 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 1.93–2.18 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.27 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 2.73–3.01 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.