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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLiBS3 by Materials Project

LiSrBS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Li–S bond distances ranging from 2.46–3.10 Å. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.26 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.83 Å) and one longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Li1+, three equivalent Sr2+, and one B3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLi(BS2)3 by Materials Project

LiSr(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 2.51–2.62 Å. Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.05–3.56 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 is one shorter (1.80 Å) and two longer (1.82 Å) B–S bond length. In the second 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 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 1.79–1.83 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 Sr2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sr2+, and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifth S2- site, S2- is bonded to one Li1+, two equivalent Sr2+, and one B3+ atom to form distorted corner-sharing SSr2LiB tetrahedra. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗