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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaLiBS3 by Materials Project

LiBaBS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.91 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.84 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLi(BS2)3 by Materials Project

LiBa(BS2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.65 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ba2+, and one B3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom.

36 MATERIALS SCIENCE↗