Materials Data on LiSb(PO3)4 by Materials Project

Abstract

LiSb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.27–2.45 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 two equivalent SbO6 pentagonal pyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 pentagonal pyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom.