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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaBS2 by Materials Project

NaBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.95–3.51 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.83 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five equivalent Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B2S5 by Materials Project

Na2B2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S+0.40- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.84 Å. In the second B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom. In the second S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one B atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one B atom. In the fourth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two equivalent Na1+ and two B atoms. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BS3 by Materials Project

Na3BS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Na–S bond distances ranging from 2.82–3.07 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.86 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 six Na1+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗