Materials Data on Ba6CaI14 by Materials Project

Abstract

Ba6CaI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.39–3.94 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 3.47–3.68 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.96 Å) and four longer (3.16 Å) Ca–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ atoms.