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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs4Ta2S11 by Materials Project

Cs4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.44–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.85 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Cs1+, one Ta5+, and one S+1.27- atom. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. In the sixth S+1.27- site, S+1.27- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ta5+ atoms. In the seventh S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TaS4 by Materials Project

Cs3TaS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. All Ta–S bond lengths are 2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SCs5Ta octahedra. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TaS6 by Materials Project

Cs2TaS6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to twelve equivalent S1- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.05 Å. Ta4+ is bonded in an octahedral geometry to six equivalent S1- atoms. All Ta–S bond lengths are 2.41 Å. S1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ta4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ta2S11 by Materials Project

Cs3Ta2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.00 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.99 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Ta5+ atoms. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Ta5+ atoms. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Ta5+, and one S+1.18- atom. In the eighth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Ta5+ atoms. In the eleventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTaS3 by Materials Project

CsTaS3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent S2- atoms to form CsS12 cuboctahedra that share corners with six equivalent CsS12 cuboctahedra, corners with six equivalent TaS6 octahedra, faces with eight equivalent CsS12 cuboctahedra, and faces with six equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Cs–S bond distances ranging from 3.75–3.84 Å. Ta5+ is bonded to six equivalent S2- atoms to form TaS6 octahedra that share corners with six equivalent CsS12 cuboctahedra, faces with six equivalent CsS12 cuboctahedra, and faces with two equivalent TaS6 octahedra. There are three shorter (2.33 Å) and three longer (2.68 Å) Ta–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗