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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2TiS3 by Materials Project

Cs2TiS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.86 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are one shorter (2.24 Å) and four longer (2.42 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Ti3S14 by Materials Project

Cs4Ti3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.29–2.69 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ti4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Ti4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Ti4+, and one S+1.14- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ti2S9 by Materials Project

Cs2Ti2S9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to fifteen S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S+1.11- atoms. There are three shorter (3.43 Å) and three longer (3.62 Å) Cs–S bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.38–2.72 Å. In the second Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.40–2.65 Å. There are nine inequivalent S+1.11- sites. In the first S+1.11- site, S+1.11- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ti4+ atoms. In the second S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the third S+1.11- site, S+1.11- is bonded in a 4-coordinate geometry to two Cs1+, two Ti4+, and one S+1.11- atom. The S–S bond length is 2.07 Å. In the fourth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the fifth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+, one Ti4+, and one S+1.11- atom. In the sixth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom. In the seventh S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the eighth S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the ninth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗