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.
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