Materials Data on BaCa2I6 by Materials Project

Abstract

BaCa2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.95 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ca–I bond distances ranging from 3.07–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ca–I bond distances ranging from 3.11–3.33 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Ca2+ atoms.