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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta6S by Materials Project

Ta6S crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (2.98 Å) and one longer (3.01 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.55 Å. In the second Ta site, Ta is bonded in a water-like geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Ta–Ta bond lengths. There are one shorter (2.46 Å) and one longer (2.56 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (3.01 Å) and one longer (3.02 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.51 Å. In the fourth Ta site, Ta is bonded in a water-like geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Ta–Ta bond lengths. There are one shorter (2.48 Å) and one longer (2.49 Å) Ta–S bond lengths. In the fifth Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (2.98 Å) and one longer (3.00 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.49 Å. In the sixth Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner and face-sharing TaTa12 cuboctahedra. Both Ta–Ta bond lengths are 2.66 Å. S is bonded in a 7-coordinate geometry to seven Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaS3 by Materials Project

TaS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaS3 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Ta–S bond distances ranging from 2.50–2.60 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Ta–S bond distances ranging from 2.47–2.90 Å. In the third Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Ta–S bond distances ranging from 2.50–2.61 Å. There are nine inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the second S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S+1.67- atom. The S–S bond length is 2.12 Å. In the third S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S+1.67- atom. In the fourth S+1.67- site, S+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the seventh S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S+1.67- atom. The S–S bond length is 2.08 Å. In the eighth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the ninth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2S by Materials Project

Ta2S crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with two equivalent TaTa12 cuboctahedra, corners with two equivalent STa6 pentagonal pyramids, corners with six equivalent STa4 trigonal pyramids, edges with two equivalent STa6 pentagonal pyramids, edges with two equivalent STa4 trigonal pyramids, faces with two equivalent TaTa12 cuboctahedra, faces with two equivalent STa6 pentagonal pyramids, and faces with two equivalent STa4 trigonal pyramids. There are a spread of Ta–Ta bond distances ranging from 2.82–2.99 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to two equivalent Ta and three S atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.59 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Ta and three S atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.63 Å. In the fourth Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent Ta and two equivalent S atoms. Both Ta–S bond lengths are 2.46 Å. There are two inequivalent S sites. In the first S site, S is bonded to four Ta atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent TaTa12 cuboctahedra, corners with four equivalent STa6 pentagonal pyramids, corners with three equivalent STa4 trigonal pyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra. In the second S site, S is bonded to six Ta atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent TaTa12 cuboctahedra, corners with eight equivalent STa4 trigonal pyramids, edges with two equivalent TaTa12 cuboctahedra, edges with two equivalent STa6 pentagonal pyramids, and faces with two equivalent TaTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaS2 by Materials Project

TaS2 is Molybdenite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TaS2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗