Materials Data on Cs5SiP3 by Materials Project

Abstract

Cs5SiP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three P+0.33- atoms. There are one shorter (3.68 Å) and two longer (3.75 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.83–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three P+0.33- atoms. There are one shorter (3.56 Å) and two longer (3.66 Å) Cs–P bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.68–3.82 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.56–3.72 Å. Si4- is bonded in a trigonal planar geometry to three P+0.33- atoms. All Si–P bond lengths are 2.22 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4- atom. In the second P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4- atom. In the third P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4- atom.