Materials Data on RbZrCdF7 by Materials Project

Abstract

RbZrCdF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.36 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CdF7 pentagonal bipyramids and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.28–2.36 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Rb1+, one Zr4+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Zr4+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zr4+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cd2+ atom.