Materials Data on RbCrO3F by Materials Project

Abstract

RbCrO3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.34 Å. There are a spread of Rb–F bond distances ranging from 2.95–3.21 Å. Cr6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.62 Å) and two longer (1.63 Å) Cr–O bond length. The Cr–F bond length is 1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Cr6+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Cr6+ atom.