DOI: 10.17188/1282852
title: Materials Data on Li5TiP3 by Materials Project

description: Li5TiP3 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the fifth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent TiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.46–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.70 Å. In the seventh Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the eighth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent TiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.59 Å) Li–P bond lengths. In the tenth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.69 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Ti–P bond lengths. In the second Ti4+ site, Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Ti–P bond lengths. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the second P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fourth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fifth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the sixth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom.