Materials Data on LiMo(PO4)2 by Materials Project

Abstract

LiMo(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.55 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.91–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.