Materials Data on Ba5La3I19 by Materials Project

Abstract

Ba5La3I19 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 to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four LaI6 octahedra, a cornercorner with one BaI6 pentagonal pyramid, and an edgeedge with one LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Ba–I bond distances ranging from 3.42–3.76 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 3.52–4.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.79 Å. In the fourth Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share a cornercorner with one LaI6 octahedra, a cornercorner with one BaI7 pentagonal bipyramid, and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ba–I bond distances ranging from 3.44–3.60 Å. In the fifth 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 3.46–4.05 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with three equivalent BaI7 pentagonal bipyramids and an edgeedge with one BaI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.09–3.32 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid and a cornercorner with one BaI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.09–3.29 Å. In the third La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra, an edgeedge with one BaI7 pentagonal bipyramid, and an edgeedge with one BaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of La–I bond distances ranging from 3.01–3.24 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the nineteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the twentieth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom.