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DOE OSTI · 1748794

Materials Data on Sr2CaI6 by Materials Project

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Abstract

Sr2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.31–3.51 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.09–3.14 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSr2CaI6

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2020-04-29. Materials Data on Sr2CaI6 by Materials Project. https://doi.org/10.17188/1748794

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DOE OSTI2026

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