Materials Data on Rb5SiAs3 by Materials Project

Abstract

Rb5SiAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four As3- atoms. There are a spread of Rb–As bond distances ranging from 3.71–3.99 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Rb–As bond distances ranging from 3.54–3.84 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Rb–As bond distances ranging from 3.65–3.75 Å. In the fourth Rb1+ site, Rb1+ is bonded to four As3- atoms to form distorted corner-sharing RbAs4 tetrahedra. There are a spread of Rb–As bond distances ranging from 3.53–3.59 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Rb–As bond distances ranging from 3.66–3.86 Å. Si4+ is bonded in a trigonal planar geometry to three As3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to nine Rb1+ and one Si4+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to nine Rb1+ and one Si4+ atom.