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DOE OSTI · 1204273

Materials Data on Gd4B3C4 by Materials Project

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Abstract

Gd4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.58–2.70 Å. In the second Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.30–2.59 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.48 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedral tilt angles are 10°.

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36 MATERIALS SCIENCEB-C-Gdcrystal structureGd4B3C4

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2020-07-16. Materials Data on Gd4B3C4 by Materials Project. https://doi.org/10.17188/1204273

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36 MATERIALS SCIENCE↗