Materials Data on BaV13O18 by Materials Project

Abstract

BaV13O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to two V+2.62+ and four O2- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Ba–V bond lengths. There are a spread of Ba–O bond distances ranging from 2.06–2.69 Å. There are thirteen inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.01 Å. There are a spread of V–O bond distances ranging from 2.07–2.35 Å. In the second V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.01 Å. There are a spread of V–O bond distances ranging from 2.16–2.45 Å. In the third V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.11–2.19 Å. In the fourth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to two V+2.62+ and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.17 Å) V–V bond lengths. There are a spread of V–O bond distances ranging from 2.05–2.32 Å. In the fifth V+2.62+ site, V+2.62+ is bonded in a 6-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.06 Å. There are a spread of V–O bond distances ranging from 2.20–2.44 Å. In the sixth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.15–2.18 Å. In the seventh V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 1.99 Å. There are a spread of V–O bond distances ranging from 2.05–2.28 Å. In the eighth V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to two V+2.62+ and seven O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.75 Å. In the ninth V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to one Ba2+, one V+2.62+, and six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.82 Å. In the tenth V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to two V+2.62+ and seven O2- atoms. The V–V bond length is 2.00 Å. There are a spread of V–O bond distances ranging from 2.03–2.71 Å. In the eleventh V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to two V+2.62+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.67 Å. In the twelfth V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to one Ba2+, one V+2.62+, and six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.77 Å. In the thirteenth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.26–2.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five V+2.62+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four V+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four V+2.62+ and one O2- atom. The O–O bond length is 1.93 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four V+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, four V+2.62+, and three O2- atoms. There are one shorter (2.02 Å) and one longer (2.48 Å) O–O bond lengths. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two V+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a 8-coordinate geometry to one Ba2+ and four V+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and three V+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four V+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four V+2.62+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three V+2.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and three V+2.62+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+2.62+ and one O2- atom.