Materials Data on RbBa2I5 by Materials Project
RbBa2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.65–4.25 Å. There are two 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 3.58–3.74 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted edge-sharing BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.43–3.62 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Rb1+ and two equivalent Ba2+ atoms to form distorted IRb2Ba2 trigonal pyramids that share corners with six IRb2Ba3 square pyramids, corners with two equivalent IRb2Ba2 trigonal pyramids, edges with three IRb2Ba3 square pyramids, and an edgeedge with one IRb2Ba2 trigonal pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ba2+ atoms. In the third I1- site, I1- is bonded to two equivalent Rb1+ and three Ba2+ atoms to form distorted IRb2Ba3 square pyramids that share corners with eight IRb2Ba3 square pyramids, corners with two equivalent IRb2Ba2 trigonal pyramids, an edgeedge with one IRb2Ba3 square pyramid, edges with two equivalent IRb2Ba2 trigonal pyramids, and a faceface with one IRb2Ba3 square pyramid. In the fourth I1- site, I1- is bonded to two equivalent Rb1+ and three Ba2+ atoms to form distorted IRb2Ba3 square pyramids that share corners with four equivalent IRb2Ba3 square pyramids, corners with four equivalent IRb2Ba2 trigonal pyramids, edges with three IRb2Ba3 square pyramids, an edgeedge with one IRb2Ba2 trigonal pyramid, and a faceface with one IRb2Ba3 square pyramid. In the fifth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Ba2+ atoms.