Materials Data on LiSb(MoO4)2 by Materials Project

Abstract

LiSbMo2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MoO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are two shorter (2.13 Å) and four longer (2.20 Å) Li–O bond lengths. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MoO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mo–O bond distances ranging from 1.76–2.23 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.23 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Sb3+ atoms.