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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3BS3 by Materials Project

Cs3BS3 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 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.69 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.67 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.85 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4(BS)9 by Materials Project

Cs4(BS)9 crystallizes in the triclinic P-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+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- 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+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.95 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.21 Å. There are nine inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the third B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the fourth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the fifth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the sixth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the seventh B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. In the eighth B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. In the ninth B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. There are nine inequivalent S+1.44- sites. In the first S+1.44- site, S+1.44- is bonded in a water-like geometry to three Cs1+ and two B1+ atoms. In the second S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the third S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Cs1+ and two B1+ atoms. In the fourth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the fifth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the sixth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Cs1+ and two B1+ atoms. In the seventh S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to six Cs1+ and one B1+ atom. In the eighth S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Cs1+ and one B1+ atom. In the ninth S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Cs1+ and one B1+ atom.

36 MATERIALS SCIENCE↗