Materials Data on RbZrF5 by Materials Project

Abstract

RbZrF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.73–3.16 Å. In the third 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 2.77–3.19 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.23 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.24 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Zr4+ atoms.