DOI: 10.17188/1298605
title: Materials Data on Li4Bi3O8 by Materials Project

description: Li4Bi3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with three equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.53 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Bi–O bond distances ranging from 2.19–2.53 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent BiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Bi–O bond distances ranging from 2.08–2.42 Å. In the third Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Bi4+ atoms to form distorted OLiBi3 trigonal pyramids that share corners with two equivalent OLi3Bi2 trigonal bipyramids, corners with two equivalent OLiBi3 trigonal pyramids, edges with two equivalent OLi3Bi2 trigonal bipyramids, and edges with two equivalent OLiBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Bi4+ atoms. In the third O2- site, O2- is bonded to four Li1+ and one Bi4+ atom to form distorted OLi4Bi trigonal bipyramids that share corners with two equivalent OLi4Bi trigonal bipyramids and edges with three equivalent OLi2Bi3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three equivalent Bi4+ atoms to form distorted OLi2Bi3 trigonal bipyramids that share corners with two equivalent OLi2Bi3 trigonal bipyramids and edges with five OLi4Bi trigonal bipyramids. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and two Bi4+ atoms to form distorted OLi3Bi2 trigonal bipyramids that share corners with two equivalent OLi3Bi2 trigonal bipyramids, corners with two equivalent OLiBi3 trigonal pyramids, edges with two equivalent OLi3Bi2 trigonal bipyramids, and edges with two equivalent OLiBi3 trigonal pyramids.