Materials Data on Ba2WO3F4 by Materials Project

Abstract

Ba2WO3F4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Ba–O bond distances ranging from 2.89–2.95 Å. There are a spread of Ba–F bond distances ranging from 2.73–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.14 Å. There are a spread of Ba–F bond distances ranging from 2.67–3.00 Å. W6+ is bonded to four O2- and two F1- atoms to form corner-sharing WO4F2 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of W–O bond distances ranging from 1.79–1.96 Å. There are one shorter (2.08 Å) and one longer (2.12 Å) W–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one W6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one W6+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.