Materials Data on RbNaSnF6 by Materials Project

Abstract

RbNaSnF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.30 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Na–F bond distances ranging from 2.23–2.49 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Sn–F bond distances ranging from 2.00–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+, one Na1+, and one Sn4+ atom.