Materials Data on Li6Bi5O14 by Materials Project

Abstract

Li6Bi5O14 crystallizes in the orthorhombic Cmc2_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 distorted LiO4 tetrahedra that share corners with three BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Li–O bond distances ranging from 1.85–2.20 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BiO6 octahedra, corners with three LiO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–68°. There are a spread of Li–O bond distances ranging from 1.86–2.50 Å. There are three inequivalent Bi+4.40+ sites. In the first Bi+4.40+ site, Bi+4.40+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with three BiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.21 Å. In the second Bi+4.40+ site, Bi+4.40+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two equivalent BiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.17–2.30 Å. In the third Bi+4.40+ site, Bi+4.40+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.22 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Bi+4.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Bi+4.40+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Bi+4.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Bi+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Bi+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Bi+4.40+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Bi+4.40+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Bi+4.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Bi+4.40+ atom.