Materials Data on Li2Mo(PO4)2 by Materials Project

Abstract

Li2Mo(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.25 Å. Mo4+ 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 1.99–2.12 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 32–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 31–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mo4+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom.