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DOE OSTI · 1289033

Materials Data on BaCa2I6 by Materials Project

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Abstract

BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.70 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ca–I bond distances ranging from 3.13–3.18 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ca–I bond distances ranging from 3.13–3.17 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two 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 trigonal planar geometry to one Ba2+ and two Ca2+ atoms.

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36 MATERIALS SCIENCEBa-Ca-IBaCa2I6crystal structure

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2017-05-10. Materials Data on BaCa2I6 by Materials Project. https://doi.org/10.17188/1289033

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