Materials Data on Ba5Y3I19 by Materials Project
Ba5Y3I19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 3.48–4.06 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share a cornercorner with one YI6 octahedra and edges with two YI6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ba–I bond distances ranging from 3.43–3.62 Å. In the third 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 3.43–4.07 Å. In the fourth 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 3.39–3.91 Å. In the fifth 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 3.49–4.23 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share an edgeedge with one BaI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.96–3.10 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with two equivalent YI6 octahedra and an edgeedge with one BaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–I bond distances ranging from 2.96–3.09 Å. In the third Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.98–3.16 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two 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 2-coordinate geometry to one 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 2-coordinate geometry to three Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. 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 water-like geometry to one Ba2+ and one Y3+ atom. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the seventeenth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the nineteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twentieth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom.