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DOE OSTI · 1706914

Materials Data on HfTe7SeCl6 by Materials Project

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Abstract

HfTe5SeCl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four HfTe5SeCl6 clusters. In each HfTe5SeCl6 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.43–2.49 Å. There are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.35 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.34 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.26 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.57+ atom.

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36 MATERIALS SCIENCECl-Hf-Se-Tecrystal structureHfTe7SeCl6

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2020-04-30. Materials Data on HfTe7SeCl6 by Materials Project. https://doi.org/10.17188/1706914

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36 MATERIALS SCIENCE↗