Materials Data on Ba3WO6 by Materials Project

Abstract

Ba3WO6 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 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.11 Å. In the fourth 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 2.66–3.06 Å. In the fifth 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 2.66–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.90 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the second W6+ site, W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one W6+ atom to form distorted corner-sharing OBa3W tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded to three Ba2+ and one W6+ atom to form distorted corner-sharing OBa3W tetrahedra.