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DOE OSTI2020

Materials Data on Na2CuH4(SO5)2 by Materials Project

Na2CuH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with four equivalent NaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2H3(SO5)2 by Materials Project

NaCu2H3(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.68 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.39 Å) Cu–O bond lengths. There are two 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuH2(SO4)2 by Materials Project

Na2CuH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. Cu2+ is bonded to two equivalent H1+ and four O2- atoms to form CuH2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Cu–H bond lengths are 1.54 Å. There are two shorter (1.85 Å) and two longer (2.35 Å) Cu–O bond lengths. H1+ is bonded in a single-bond geometry to one Cu2+ atom. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuH2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one S5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2H3(SO5)2 by Materials Project

NaCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.70 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.40 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 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cu2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Cu2H14S4O19 by Materials Project

CuNa5CuH14S4O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four copper molecules and one Na5CuH14S4O19 framework. In the Na5CuH14S4O19 framework, there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.66 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Cu+1.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.57 Å. There are fourteen 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth 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 ninth 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 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 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four 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 1.49–1.55 Å. In the second 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 1.49–1.55 Å. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.53 Å) S–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one H1+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one H1+, and one S4+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S4+ atom to form distorted corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu+1.50+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu+1.50+, and one S4+ atom. In the fifteenth O2- site, O2- is bonded to two Na1+, one Cu+1.50+, and one S4+ atom to form distorted ONa2CuS trigonal pyramids that share corners with two equivalent ONa3S tetrahedra and corners with two equivalent ONa2CuS trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Na1+, one Cu+1.50+, and one S4+ atom to form distorted ONa2CuS trigonal pyramids that share corners with two equivalent ONa3S tetrahedra and corners with two equivalent ONa2CuS trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu+1.50+, and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗