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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3PH24SO15 by Materials Project

Na3H24SO15P crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of six phosphine molecules and three Na3H24SO15 sheets oriented in the (0, 0, 1) direction. In each Na3H24SO15 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.54 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted tetrahedral geometry to one S2- and three equivalent O2- atoms. The Na–S bond length is 2.69 Å. All Na–O bond lengths are 2.25 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.64 Å) Na–O bond lengths. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. S2- is bonded in a distorted tetrahedral geometry to one Na1+ and three equivalent O2- atoms. All S–O bond lengths are 1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one H1+, and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPH4SO8 by Materials Project

NaPH4SO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.87 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗