Materials Data on LiCdMoO5 by Materials Project

Abstract

LiMoCdO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with five equivalent MoO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with five equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent MoO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Cd–O bond distances ranging from 2.22–2.43 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent 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 trigonal planar geometry to one Li, one Mo, and one Cd atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mo and two equivalent Cd atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms.