Materials Data on Ba2YBr7 by Materials Project

Abstract

Ba2YBr7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.95 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.95 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.74–2.83 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to three Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirteenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ba2+ and one Y3+ atom.