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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta9(FeS3)2 by Materials Project

Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.57 Å. There are one shorter (2.42 Å) and two longer (2.59 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded to two equivalent Fe and three S atoms to form a mixture of distorted corner and edge-sharing TaFe2S3 trigonal bipyramids. Both Ta–Fe bond lengths are 2.42 Å. There are one shorter (2.44 Å) and two longer (2.54 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4FeS8 by Materials Project

Ta4FeS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with four equivalent FeS6 octahedra and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.45 Å) and four longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with six equivalent TaS6 pentagonal pyramids and faces with two equivalent FeS6 octahedra. All Ta–S bond lengths are 2.46 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.50+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9(FeS3)2 by Materials Project

Ta9(FeS3)2 crystallizes in the hexagonal P-62m 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 two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.49 Å. There are one shorter (2.42 Å) and two longer (2.55 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.52 Å) and one longer (2.56 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six equivalent Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3FeS6 by Materials Project

FeTa3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent FeS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.46 Å) and three longer (2.50 Å) Ta–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.32 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗