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DOE OSTI2020

Materials Data on AlH21C3(SO5)3 by Materials Project

(CH3)3AlH12(SO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve methane molecules and one AlH12(SO5)3 sheet oriented in the (1, 0, 0) direction. In the AlH12(SO5)3 sheet, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the third 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 (1.66 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 0.99 Å. In the fifth 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 (1.63 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.49 Å) S–O bond length. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.48 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C9(SO5)2 by Materials Project

Fe3C9(SO5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9(SO5)2 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 trigonal bipyramids. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. There are one shorter (2.25 Å) and one longer (2.27 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.79–1.83 Å. There are one shorter (2.16 Å) and one longer (2.30 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.80–1.83 Å. There are one shorter (2.16 Å) and one longer (2.29 Å) Fe–S bond lengths. There are nine inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Fe3+ and one O2- atom. The S–O bond length is 1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnH5(SO5)2 by Materials Project

KMnH5(SO5)2 is beta Polonium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KMnH5(SO5)2 cluster. K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.62 Å. Mn2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. There are five 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 1.01 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 1.01 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.70–1.84 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeH4(SO5)2 by Materials Project

Li2FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li2FeH4(SO5)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.78 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two SO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.23 Å. There are four 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 (1.01 Å) and one longer (1.67 Å) H–O bond length. 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 0.99 Å. 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 two equivalent FeO6 octahedra, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Fe2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH4(SO5)2 by Materials Project

FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one FeH4(SO5)2 ribbon oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one H and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH4(SO5)2 by Materials Project

MnH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MnH4(SO5)2 sheet oriented in the (0, 1, 0) direction. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 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 1.00 Å. 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 (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 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 (1.56 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 two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SO5)2 by Materials Project

Sr(SO5)2 crystallizes in the hexagonal P6_2 space group. The structure is one-dimensional and consists of one Sr(SO5)2 ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a 4-coordinate geometry to six O atoms. There are four shorter (2.47 Å) and two longer (3.23 Å) Sr–O bond lengths. S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNi2H3(SO5)2 by Materials Project

NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one NaNi2H3(SO5)2 sheet oriented in the (2, 0, 1) direction. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Na–O bond lengths. Ni2+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.19 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 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 1.02 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 S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (2.01 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (2.01 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BeH4(SO5)2 by Materials Project

K2BeH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two SO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 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 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 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 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 a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2BeH4(SO5)2 by Materials Project

Rb2BeH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.31 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two SO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Be2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Be2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Np(SO5)2 by Materials Project

Cs2Np(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.70 Å. Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.80–2.54 Å. 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 two equivalent NpO7 pentagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Np6+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one Np6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Np6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeH4(SO5)2 by Materials Project

K2FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.25 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.18 Å. 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 0.98 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Fe2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFeH5(SO5)2 by Materials Project

KFeH5(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. Fe2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.74–2.26 Å. There are five 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 0.98 Å. In the fourth 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 (1.66 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.53 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CdH4(SO5)2 by Materials Project

Na2CdH4(SO5)2 crystallizes in the monoclinic P2_1/c 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 2.36–2.90 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.36 Å. 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 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 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 Cd2+, and two H1+ atoms. 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 in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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 K2FeH4(SO5)2 by Materials Project

K2FeH4(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of K–H bond distances ranging from 2.83–2.97 Å. There are a spread of K–O bond distances ranging from 2.70–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.61–3.03 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to two H1+ and nine O2- atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.85–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.39 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.30 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and 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 K1+ and 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 K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 (1.63 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. 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. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Fe2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Fe2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Fe2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Fe2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Fe2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Fe2+, and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnH4(SO5)2 by Materials Project

Li2MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnH4(SO5)2 by Materials Project

Li2MnH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.29 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one S6+ atom.

36 MATERIALS SCIENCE↗