Materials Data on BaYI5 by Materials Project

Abstract

BaYI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.86 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 3.58–4.05 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.94–3.17 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.97–3.18 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. 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 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.