Materials Data on Ba7B4Se13 by Materials Project

Abstract

Ba7B4Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.56 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.56 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–1.99 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–2.00 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to five Ba2+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.