Materials Data on Li2Zn2(MoO4)3 by Materials Project

Abstract

Li2Zn2(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- 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 2.11–2.18 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zn–O bond distances ranging from 2.02–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms.