Materials Data on Rb7NbAs4 by Materials Project

Abstract

Rb7NbAs4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to three As3- atoms. There are two shorter (3.57 Å) and one longer (3.64 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Rb–As bond distances ranging from 3.40–3.69 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (3.43 Å) and two longer (3.48 Å) Rb–As bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Rb–As bond distances ranging from 3.60–3.86 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Rb–As bond distances ranging from 3.34–3.68 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.52–2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+ and one Nb5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Rb1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Rb1+ and one Nb5+ atom.