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DOE OSTI · 1747785

Materials Data on Cr5Te8 by Materials Project

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Abstract

Cr5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.81 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Te bond distances ranging from 2.68–2.79 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are four shorter (2.76 Å) and two longer (2.77 Å) Cr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.20+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the third Te2- site, Te2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing TeCr4 trigonal pyramids.

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2020-06-04. Materials Data on Cr5Te8 by Materials Project. https://doi.org/10.17188/1747785

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