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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaAgS3 by Materials Project

AgTaS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ta–S bond distances ranging from 2.54–2.65 Å. Ag1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.12 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and two equivalent Ag1+ atoms. In the third S2- site, S2- is bonded to two equivalent Ta5+ and two equivalent Ag1+ atoms to form corner-sharing STa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAgS3 by Materials Project

AgTaS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ta–S bond distances ranging from 2.54–2.65 Å. Ag1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are two shorter (2.46 Å) and four longer (3.08 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to two equivalent Ta5+ and two equivalent Ag1+ atoms to form corner-sharing STa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAg7S6 by Materials Project

Ag7TaS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. All Ta–S bond lengths are 2.32 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.92 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.76 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.57 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.69 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.55 Å) and one longer (2.65 Å) Ag–S bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.21 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+ and four Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAg7S6 by Materials Project

Ag7TaS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.27–2.35 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one TaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.64 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.73 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.13 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.80 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AgS8 by Materials Project

Ta4AgS8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2AgS4 by Materials Project

Ta2AgS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2AgS4 sheet oriented in the (0, 0, 1) direction. Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ag–S bond lengths are 2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AgS8 by Materials Project

Ta4AgS8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–2.73 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form distorted corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.75+ and two equivalent Ag1+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗