Materials Data on LiSiBiO4 by Materials Project

Abstract

LiSiBiO4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.94 Å) Li–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Si4+ atom.