DOI: 10.17188/1283016
title: Materials Data on Li11TiP5 by Materials Project

description: Li11TiP5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.52–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four P3- atoms. There are two shorter (2.73 Å) and two longer (2.97 Å) Li–P bond lengths. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with eleven LiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.77 Å. In the fourth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share 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 2.50–2.60 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 eleven 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 2.50–2.62 Å. In the sixth 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, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.74 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three P3- atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Li–P bond lengths. In the eighth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share a cornercorner with one TiP4 tetrahedra, corners with thirteen 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 2.48–2.56 Å. In the ninth Li1+ site, Li1+ is bonded to four P3- atoms to form distorted LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.66 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Li–P bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share 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 2.55–2.61 Å. Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are a spread of Ti–P bond distances ranging from 2.35–2.48 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Ti4+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to six Li1+ and one Ti4+ atom. In the fourth P3- site, P3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the fifth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom.