Materials Data on Li5SiP3 by Materials Project

Abstract

Li5SiP3 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 P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.82 Å. There are a spread of Li–P bond distances ranging from 2.52–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.78 Å. There are a spread of Li–P bond distances ranging from 2.52–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.77 Å. There are a spread of Li–P bond distances ranging from 2.52–2.60 Å. In the fifth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.72 Å. In the sixth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.64 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.81 Å. There are a spread of Li–P bond distances ranging from 2.51–2.60 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.78 Å. There are a spread of Li–P bond distances ranging from 2.52–2.61 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.77 Å. There are a spread of Li–P bond distances ranging from 2.51–2.59 Å. In the tenth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.64 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted hexagonal planar geometry to three Li1+ and three P+0.33- atoms. There are two shorter (2.18 Å) and one longer (2.19 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded in a distorted hexagonal planar geometry to three Li1+ and three P+0.33- atoms. There are a spread of Si–P bond distances ranging from 2.17–2.19 Å. There are six inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to six Li1+ and one Si4- atom to form distorted corner-sharing PLi6Si pentagonal bipyramids. In the second P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the third P+0.33- site, P+0.33- is bonded to six Li1+ and one Si4- atom to form distorted corner-sharing PLi6Si pentagonal bipyramids. In the fourth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the fifth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the sixth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom.