Materials Data on Ba3(YI6)2 by Materials Project

Abstract

Ba3(YI6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five I1- atoms to form distorted BaI5 square pyramids that share corners with three YI6 octahedra, a cornercorner with one BaI6 pentagonal pyramid, and an edgeedge with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Ba–I bond distances ranging from 3.35–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with two YI6 octahedra, a cornercorner with one BaI5 square pyramid, and edges with two YI6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ba–I bond distances ranging from 3.39–3.63 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, a cornercorner with one BaI5 square pyramid, an edgeedge with one BaI6 pentagonal pyramid, and an edgeedge with one BaI5 square pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.14 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, corners with two equivalent BaI5 square pyramids, and an edgeedge with one BaI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one 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 distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.