DOI: 10.17188/1207528
title: Materials Data on Li7BiO6 by Materials Project

description: Li7BiO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–62°. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent BiO6 octahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.18–2.54 Å. In the fourth 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 2.07–2.72 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Li–O bond distances ranging from 1.86–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent LiO6 octahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLi5Bi pentagonal pyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLi6Bi pentagonal bipyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom.