Materials Data on Ba2YCl7 by Materials Project

Abstract

Ba2YCl7 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 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.61 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.69 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.60–2.68 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.59–2.68 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom.