Materials Data on Li5(BiO3)4 by Materials Project

Abstract

Li5(BiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–84°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with four BiO6 octahedra, corners with two equivalent LiO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–73°. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with four BiO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO6 octahedra, edges with four BiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Li–O bond distances ranging from 2.04–2.54 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two BiO6 octahedra, edges with three equivalent LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Bi–O bond distances ranging from 2.13–2.27 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with three BiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Bi–O bond distances ranging from 2.11–2.18 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three BiO6 octahedra, and edges with three equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Bi–O bond distances ranging from 2.15–2.19 Å. In the fourth Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Bi–O bond distances ranging from 2.18–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and two Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 tetrahedra. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Bi atoms. In the sixth O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the seventh O site, O is bonded to two Li and two Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 tetrahedra. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two equivalent Bi atoms. In the ninth O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the tenth O site, O is bonded to two Li and two Bi atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the eleventh O site, O is bonded to two Li and two Bi atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Bi atoms.