Materials Data on CsBa2Br5 by Materials Project

Abstract

CsBa2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.20 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.33–3.47 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.24–3.40 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and three Ba2+ atoms to form distorted BrCs2Ba3 square pyramids that share corners with four equivalent BrCs2Ba3 square pyramids, corners with four equivalent BrBa4 tetrahedra, edges with three BrCs2Ba3 square pyramids, an edgeedge with one BrBa4 tetrahedra, and a faceface with one BrCs2Ba3 square pyramid. In the second Br1- site, Br1- is bonded to two equivalent Cs1+ and three Ba2+ atoms to form distorted BrCs2Ba3 square pyramids that share corners with eight BrCs2Ba3 square pyramids, corners with two equivalent BrBa4 tetrahedra, an edgeedge with one BrCs2Ba3 square pyramid, edges with two equivalent BrBa4 tetrahedra, and a faceface with one BrCs2Ba3 square pyramid. In the third Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with six BrCs2Ba3 square pyramids, corners with two equivalent BrBa4 tetrahedra, edges with three BrCs2Ba3 square pyramids, and an edgeedge with one BrBa4 tetrahedra. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ba2+ atoms.