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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3SbS4O9 by Materials Project

Na3Sb(SO3)3S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na3Sb(SO3)3 framework. In the Na3Sb(SO3)3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one S3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sb8S13O2 by Materials Project

Na2Sb8S13O2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Na2Sb8S13O2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 2-coordinate geometry to four S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.34 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–O bond lengths. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.53 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.50 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.53 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sb+3.50+ and two O2- atoms. There are one shorter (3.16 Å) and one longer (3.55 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to two Sb+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and one S2- atom.

36 MATERIALS SCIENCE↗