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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaH4CSNO2 by Materials Project

NaCNH4SO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NaCNH4SO2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.52 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.41 Å. In the second Na1+ site, Na1+ is bonded to two equivalent N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. Both Na–N bond lengths are 2.52 Å. There are two shorter (2.43 Å) and two longer (2.50 Å) Na–O bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6CSNO3 by Materials Project

NaCNH6SO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Na–S bond length is 2.94 Å. There are a spread of Na–O bond distances ranging from 2.22–2.97 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.40 Å. The C–S bond length is 1.70 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.40 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one H1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6C2S2N3O2 by Materials Project

NaC2N3H6S2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaC2N3H6S2O2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two N+2.33- and four O2- atoms to form distorted NaN2O4 octahedra that share a cornercorner with one NaN2O4 octahedra, a cornercorner with one NNa2CN tetrahedra, an edgeedge with one NaN2O4 octahedra, and a faceface with one NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.60 Å) and one longer (2.75 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the second Na1+ site, Na1+ is bonded to two N+2.33- and four O2- atoms to form distorted NaN2O4 octahedra that share a cornercorner with one NaN2O4 octahedra, a cornercorner with one NNa2CN tetrahedra, an edgeedge with one NaN2O4 octahedra, and a faceface with one NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.60 Å) and one longer (2.89 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N+2.33- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.33- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.74 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.77 Å) C–S bond length. In the fourth C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and two S2- atoms. The C–N bond length is 1.33 Å. There is one shorter (1.72 Å) and one longer (1.77 Å) C–S bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to one C4+ and one N+2.33- atom. The N–N bond length is 1.38 Å. In the second N+2.33- site, N+2.33- is bonded to two Na1+, one C4+, and one N+2.33- atom to form distorted NNa2CN tetrahedra that share corners with two NaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. The N–N bond length is 1.39 Å. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to one C4+, one N+2.33-, and one H1+ atom. The N–H bond length is 1.78 Å. In the fifth N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one N+2.33- atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one O2- atom. The H–O bond length is 1.00 Å. In the tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth 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 NaH8C2S2NO5 by Materials Project

NaC2NH8S2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Na–N bond length is 2.72 Å. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four SCNO2 tetrahedra. There are two shorter (2.38 Å) and four longer (2.42 Å) Na–O bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are sixteen 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6C4SN3O5 by Materials Project

NaC4N3H6SO5 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 O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.69 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.31 Å. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one C+3.50+, one N3-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.05 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+3.50+ and one N3- atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. 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 0.99 Å. S2- is bonded in a single-bond geometry to one C+3.50+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C+3.50+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one C+3.50+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one C+3.50+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6CSNO3 by Materials Project

NaCNH6SO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Na–S bond length is 2.96 Å. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.36 Å. The C–S bond length is 1.73 Å. N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a water-like geometry to one Na1+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗