Materials Data on Li4Bi2O5 by Materials Project

Abstract

Li4Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.83 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.46 Å. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two Li1+ and two Bi3+ atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form distorted OLi4Bi trigonal bipyramids that share corners with three equivalent OLi2Bi2 trigonal pyramids and an edgeedge with one OLi4Bi trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi3+ atoms.