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DOE OSTI · 1275333

Materials Data on NaLa6OsI12 by Materials Project

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Abstract

NaLa6(Os)I12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share edges with six equivalent LaOsI5 octahedra. All Na–I bond lengths are 3.24 Å. La+2.17+ is bonded to one Os2- and five I1- atoms to form LaOsI5 octahedra that share corners with three equivalent LaOsI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five equivalent LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.23–3.49 Å. Os2- is bonded in an octahedral geometry to six equivalent La+2.17+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent La+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent La+2.17+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-La-Na-OsNaLa6OsI12

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2020-07-23. Materials Data on NaLa6OsI12 by Materials Project. https://doi.org/10.17188/1275333

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