Materials Data on Li2Zr2(PO4)3 by Materials Project

Abstract

LiZr2(PO4)3Li crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.19 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 equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Zr+3.50+ and one P5+ atom.