Materials Data on LiAl(MoO4)2 by Materials Project

Abstract

LiAl(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MoO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mo6+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom.