Materials Data on CaTlI3 by Materials Project
TlCaI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ca–I bond lengths are 3.17 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.52–3.99 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.
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