Materials Data on CsCaI3 by Materials Project
CsCaI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.93–4.19 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.07–3.22 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Ca2+ atom.
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