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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta5Si3 by Materials Project

Ta5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.87 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Ta–Si bond lengths are 2.66 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Si3 by Materials Project

Ta5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ta–Si bond distances ranging from 2.61–2.73 Å. In the second Ta site, Ta is bonded to six Si atoms to form distorted corner-sharing TaSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are four shorter (2.57 Å) and two longer (2.98 Å) Ta–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ta and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Si3 by Materials Project

Ta5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ta–Si bond distances ranging from 2.65–2.94 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Si atoms. Both Ta–Ta bond lengths are 2.55 Å. All Ta–Si bond lengths are 2.67 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Si atoms. Both Si–Si bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗