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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl3B3S10 by Materials Project

Tl3B3S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–4.04 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. All B–S bond lengths are 1.92 Å. In the second B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.94 Å) B–S bond length. In the third B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.92 Å) B–S bond length. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a water-like geometry to four Tl1+ and two B3+ atoms. In the second S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to two Tl1+ and two B3+ atoms. In the third S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two Tl1+ and one B3+ atom. In the fifth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the seventh S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the eighth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the ninth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to four Tl1+ and one B3+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBS3 by Materials Project

TlBS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two TlBS3 sheets oriented in the (0, 1, 0) direction. Tl3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.21–3.45 Å. B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.96 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Tl3+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3BS3 by Materials Project

Tl3BS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.79 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom.

36 MATERIALS SCIENCE↗