Materials Data on Ba2YI7 by Materials Project

Abstract

Ba2YI7 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 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–3.91 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–4.16 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.02–3.07 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.01–3.09 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom.