Materials Data on Li2SbPCO7 by Materials Project

Abstract

Li2CSbPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.35 Å. Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom.