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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2ZnH8(SO6)2 by Materials Project

Na2ZnH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Zn–O bond distances ranging from 2.10–2.17 Å. 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn2H3(SO4)2 by Materials Project

NaZn2H3(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn2H3(SO4)2 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Zn–O bond distances ranging from 2.08–2.25 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.12–2.22 Å. There are three 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 1.00 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. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.58 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one S4+ atom. In the sixth O2- site, O2- is bonded to one Na1+, two Zn2+, and one S4+ atom to form distorted corner-sharing ONaZn2S trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn3H3S2O9 by Materials Project

NaZn3H3S2O9 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.50 Å. There are three shorter (2.44 Å) and three longer (2.63 Å) Na–O bond lengths. Zn2+ is bonded to five O2- atoms to form corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 0.98 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S4+ atom.

36 MATERIALS SCIENCE↗