Materials Data on Rb5Ta(TlAs2)2 by Materials Project

Abstract

Rb5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one Tl1+ and five As3- atoms. The Rb–Tl bond length is 3.67 Å. There are one shorter (3.75 Å) and four longer (3.99 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.73 Å) and one longer (3.83 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.57–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.75 Å) and one longer (3.84 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.42–3.82 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.54 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Rb1+ and two As3- atoms. There are one shorter (2.78 Å) and one longer (2.93 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.86 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Rb1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom.