Materials Data on Ba3WO6 by Materials Project

Abstract

Ba3WO6 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 13–35°. There are a spread of Ba–O bond distances ranging from 2.58–2.80 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Ba–O bond distances ranging from 2.56–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six BaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six BaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom.