Materials Data on BaNaCr2F9 by Materials Project

Abstract

NaBaCr2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–3.01 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–3.13 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–2.01 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Cr3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom.