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DOE OSTI · 1202709

Materials Data on NbTe5Pd by Materials Project

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Abstract

NbPdTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NbPdTe5 sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Nb–Te bond distances ranging from 2.86–2.95 Å. Pd2+ is bonded to six Te+0.80- atoms to form edge-sharing PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.71–2.78 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Nb2+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms.

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36 MATERIALS SCIENCEcrystal structureNb-Pd-TeNbTe5Pd

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2020-07-22. Materials Data on NbTe5Pd by Materials Project. https://doi.org/10.17188/1202709

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