Materials Data on Rb6AlSb3 by Materials Project

Abstract

Rb6AlSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three equivalent Rb1+ and five Sb3- atoms. There are one shorter (3.82 Å) and two longer (3.87 Å) Rb–Rb bond lengths. There are a spread of Rb–Sb bond distances ranging from 3.99–4.01 Å. In the second Rb1+ site, Rb1+ is bonded to four Sb3- atoms to form distorted RbSb4 tetrahedra that share corners with two equivalent RbSb4 tetrahedra, corners with three equivalent RbRb3Sb4 trigonal pyramids, and edges with two equivalent RbSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.73–3.87 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Rb–Sb bond distances ranging from 3.92–3.98 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. There are one shorter (3.88 Å) and two longer (3.97 Å) Rb–Sb bond lengths. In the fifth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are two shorter (3.68 Å) and one longer (3.73 Å) Rb–Sb bond lengths. In the sixth Rb1+ site, Rb1+ is bonded to three equivalent Rb1+ and four Sb3- atoms to form distorted RbRb3Sb4 trigonal pyramids that share corners with three equivalent RbSb4 tetrahedra, edges with two equivalent RbRb3Sb4 trigonal pyramids, and faces with two equivalent RbRb3Sb4 trigonal pyramids. There are a spread of Rb–Sb bond distances ranging from 3.78–3.82 Å. Al3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Al–Sb bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to seven Rb1+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Rb1+ and one Al3+ atom. In the third Sb3- site, Sb3- is bonded in a 1-coordinate geometry to six Rb1+ and one Al3+ atom.