DOI: 10.17188/1298526
title: Materials Data on Li2Bi2B2O7 by Materials Project

description: Li2B2Bi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid, corners with two equivalent BiO5 square pyramids, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one BiO7 pentagonal bipyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO5 square pyramid, corners with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.22–2.56 Å. In the third Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.37–2.86 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.82 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and two Bi3+ atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms.