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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta3SeI7 by Materials Project

Ta3SeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ta3SeI7 sheets oriented in the (0, 0, 1) direction. Ta3+ is bonded to one Se2- and five I1- atoms to form distorted edge-sharing TaSeI5 octahedra. The Ta–Se bond length is 2.55 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.05 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Se8I by Materials Project

(TaSe4)2I crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.62 Å) and four longer (2.73 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.65 Å) and four longer (2.70 Å) Ta–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one I1- atom. The Se–I bond length is 3.33 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Se1- atoms.

36 MATERIALS SCIENCE↗