Materials Data on LiZrPCO7 by Materials Project

Abstract

LiZrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. 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 31–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.