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DOE OSTI · 1203792

Materials Data on Hf(Te2Cl3)2 by Materials Project

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Abstract

Hf(Te2Cl3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Hf(Te2Cl3)2 cluster. Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.43 Å) and four longer (2.49 Å) Hf–Cl bond lengths. There are two inequivalent Te+0.50+ sites. In the first Te+0.50+ site, Te+0.50+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. In the second Te+0.50+ site, Te+0.50+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.11 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Te+0.50+ atom.

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36 MATERIALS SCIENCECl-Hf-Tecrystal structureHf(Te2Cl3)2

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2020-07-14. Materials Data on Hf(Te2Cl3)2 by Materials Project. https://doi.org/10.17188/1203792

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