Materials Data on Li4(MoO4)3 by Materials Project

Abstract

Li4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–61°. There is three shorter (1.80 Å) and one longer (1.82 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with five LiO6 octahedra and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one Mo atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one Mo atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom.