Materials Data on RbCaHfF7 by Materials Project

Abstract

RbCaHfF7 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 3.02–3.36 Å. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent HfF7 pentagonal bipyramids and edges with two equivalent HfF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.29–2.38 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with three equivalent CaF7 pentagonal bipyramids and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.02–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ca2+, and one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Rb1+, one Ca2+, and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ca2+, and one Hf4+ atom.