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DOE OSTI · 1262922

Materials Data on Ta4Te16Pd3 by Materials Project

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Abstract

Ta4Pd3Te16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta4Pd3Te16 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.62- atoms. There are a spread of Ta–Te bond distances ranging from 2.85–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te+1.62- atoms to form distorted TaTe6 octahedra that share edges with two equivalent PdTe6 octahedra and edges with four equivalent TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.95 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form edge-sharing PdTe6 octahedra. There are four shorter (2.70 Å) and two longer (2.83 Å) Pd–Te bond lengths. In the second Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form distorted PdTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with two equivalent PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.74–2.98 Å. There are eight inequivalent Te+1.62- sites. In the first Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Te+1.62- site, Te+1.62- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Pd2+ atoms. In the fifth Te+1.62- site, Te+1.62- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the sixth Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the seventh Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the eighth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms.

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36 MATERIALS SCIENCEcrystal structurePd-Ta-TeTa4Te16Pd3

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2020-07-23. Materials Data on Ta4Te16Pd3 by Materials Project. https://doi.org/10.17188/1262922

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36 MATERIALS SCIENCE↗