Materials Data on LiSi3BiO8 by Materials Project

Abstract

LiSi3BiO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and one Bi3+ atom.