Materials Data on CrCoNF6 by Materials Project

Abstract

CrCoNF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr6+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six F1- atoms. Both Cr–N bond lengths are 2.21 Å. There is four shorter (1.97 Å) and two longer (2.01 Å) Cr–F bond length. Co3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six F1- atoms. Both Co–N bond lengths are 2.13 Å. There are two shorter (1.99 Å) and four longer (2.06 Å) Co–F bond lengths. N3- is bonded in a distorted q6 geometry to two equivalent Cr6+, two equivalent Co3+, and six F1- atoms. There are a spread of N–F bond distances ranging from 2.17–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr6+ and one N3- atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Co3+ and one N3- atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr6+, one Co3+, and one N3- atom.