DOI: 10.17188/1302645
title: Materials Data on Li3Sb(PO4)2 by Materials Project

description: Li3Sb(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with four LiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are four shorter (2.10 Å) and two longer (2.30 Å) Li–O bond lengths. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with eight LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Sb–O bond distances ranging from 2.20–2.48 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 a cornercorner with one SbO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is two shorter (1.54 Å) and two longer (1.60 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 three LiO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom.