Materials Data on LiMo2PO8 by Materials Project

Abstract

LiMo2PO8 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 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. In the second 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 2.02–2.10 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mo–O bond distances ranging from 1.83–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Mo–O bond distances ranging from 1.83–2.11 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Mo–O bond distances ranging from 1.80–2.18 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mo–O bond distances ranging from 1.80–2.18 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Mo5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mo5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Mo5+ atoms.