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DOE OSTI · 1316009

Materials Data on Sm2ReC2 by Materials Project

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Abstract

Sm2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Sm–C bond distances ranging from 2.60–2.81 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing SmC5 square pyramids. There are a spread of Sm–C bond distances ranging from 2.56–2.65 Å. Re3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of Re–C bond distances ranging from 1.92–2.05 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Sm+2.50+ and two equivalent Re3+ atoms to form a mixture of corner and edge-sharing CSm4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. In the second C4- site, C4- is bonded to five Sm+2.50+ and one Re3+ atom to form a mixture of corner and edge-sharing CSm5Re octahedra. The corner-sharing octahedra tilt angles range from 4–42°.

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36 MATERIALS SCIENCEC-Re-Smcrystal structureSm2ReC2

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2020-07-15. Materials Data on Sm2ReC2 by Materials Project. https://doi.org/10.17188/1316009

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36 MATERIALS SCIENCE↗