Materials Data on Li3SiBiBO7 by Materials Project

Abstract

Li3BSiBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.55 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.35 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Li and one B atom to form OLi3B tetrahedra that share corners with two equivalent OLi3BiB trigonal bipyramids, an edgeedge with one OLi2SiBi tetrahedra, and an edgeedge with one OLi3BiB trigonal bipyramid. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one B, and one Bi atom. In the third O site, O is bonded to three Li, one B, and one Bi atom to form a mixture of distorted corner and edge-sharing OLi3BiB trigonal bipyramids. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Si, and one Bi atom. In the fifth O site, O is bonded to two equivalent Li, one Si, and one Bi atom to form distorted OLi2SiBi tetrahedra that share corners with three equivalent OLi3BiB trigonal bipyramids and an edgeedge with one OLi3B tetrahedra. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one Si, and one Bi atom.