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DOE OSTI · 1288222

Materials Data on Nb2CrSe4 by Materials Project

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Abstract

Nb2CrSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Nb–Se bond distances ranging from 2.58–2.87 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.57 Å) and four longer (2.62 Å) Cr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nb+2.50+ and one Cr3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Nb+2.50+ and two equivalent Cr3+ atoms.

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36 MATERIALS SCIENCECr-Nb-Secrystal structureNb2CrSe4

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2020-07-16. Materials Data on Nb2CrSe4 by Materials Project. https://doi.org/10.17188/1288222

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