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DOE OSTI2020

Materials Data on NaCaB5H16O17 by Materials Project

NaCaB5H14O17H2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules and one NaCaB5H14O17 sheet oriented in the (0, -1, 1) direction. In the NaCaB5H14O17 sheet, Na1+ is bonded in a 8-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.27–2.56 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.60 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.63 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.28–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.70 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 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 Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 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 1.01 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 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the tenth 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 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 0.97 Å. In the thirteenth 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 fourteenth 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 seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH6C2(NCl2)2 by Materials Project

CH4ZnCl3NCNHHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnCl3N clusters. In each ZnCl3N cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.18–2.22 Å. N3- is bonded in a distorted L-shaped geometry to two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sc(HO)6 by Materials Project

K3Sc(H2O3)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one K3Sc(H2O3)2 framework. In the K3Sc(H2O3)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.82 Å) and two longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.61–3.08 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.65 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sc3+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sc3+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sc3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd3H10S4O21 by Materials Project

(K2Cd3H6(SO5)4)2(H2)3H2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules; four water molecules; and one K2Cd3H6(SO5)4 sheet oriented in the (0, 0, 1) direction. In the K2Cd3H6(SO5)4 sheet, 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 2.81–3.10 Å. In the second 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 2.83–3.16 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.41 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.85 Å. In the third Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Cd–H bond length is 2.39 Å. There are a spread of Cd–O bond distances ranging from 2.22–2.30 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.03 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cd2+ atom. There are four 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 CdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cd2+, 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 distorted single-bond geometry to two Cd2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(H2N)2 by Materials Project

Mn(NH)2H2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of thirty-two hydrogen molecules and two Mn(NH)2 frameworks. In each Mn(NH)2 framework, Mn2+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two equivalent H1+ atoms. There are one shorter (2.03 Å) and one longer (2.09 Å) Mn–N bond lengths. There is one shorter (1.72 Å) and one longer (1.73 Å) Mn–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent N3- atoms. Both N–N bond lengths are 1.18 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent Mn2+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH7C3SN3O4 by Materials Project

CuC3H3S(NO)3H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules; four water molecules; and two CuC3H3S(NO)3 ribbons oriented in the (0, 0, 1) direction. In each CuC3H3S(NO)3 ribbon, Cu2+ is bonded in a rectangular see-saw-like geometry to two N3-, one S2-, and one O2- atom. There are one shorter (1.98 Å) and one longer (2.07 Å) Cu–N bond lengths. The Cu–S bond length is 2.32 Å. The Cu–O bond length is 1.95 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted bent 120 degrees geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.33 Å. The C–S bond length is 1.68 Å. The C–O bond length is 1.37 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.31 Å. The C–H bond length is 1.09 Å. In the third C+3.33+ site, C+3.33+ 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 distorted trigonal planar geometry to one Cu2+, one C+3.33+, and one N3- atom. The N–N bond length is 1.30 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one N3-, and one O2- atom. The N–O bond length is 1.49 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. 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. S2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.33+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C+3.33+ and one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP2(HO2)4 by Materials Project

Cd(H2PO4)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six hydrogen molecules and six CdP2HO8 clusters. In each CdP2HO8 cluster, Cd2+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Cd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to five O2- atoms to form corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.73 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) O–O bond length. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ 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 bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si4(H2O7)2 by Materials Project

CaAl2Si4(HO7)2H2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen molecules and one CaAl2Si4(HO7)2 framework. In the CaAl2Si4(HO7)2 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four SiO4 tetrahedra and edges with two equivalent AlO4 tetrahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPH2O3 by Materials Project

KH(PO3H) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one KPHO3 framework. In the KPHO3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.95 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one K1+ and two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2H17Ru2(SO6)4 by Materials Project

K2Ru2H13(SO6)4(H2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one K2Ru2H13(SO6)4 framework. In the K2Ru2H13(SO6)4 framework, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. Ru+2.50+ is bonded to one H1+ and five O2- atoms to form distorted RuHO5 octahedra that share a cornercorner with one SO4 tetrahedra and an edgeedge with one RuHO5 octahedra. The Ru–H bond length is 1.56 Å. There are a spread of Ru–O bond distances ranging from 1.86–2.52 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ru+2.50+ 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.54 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. In the seventh H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.55 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 RuHO5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one H1+, and one O2- atom. The O–O bond length is 1.35 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+2.50+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ru+2.50+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+2.50+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H22C10O3 by Materials Project

(CH2)6(CH)6(CH3)2(CH2O)4(CHO)2(H2)5 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of forty-eight hydrogen molecules, forty-eight methane molecules, forty-eight methane molecules, sixteen methane molecules, thirty-two methanol molecules, and sixteen methanol molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B11H9C(Br3O2)2 by Materials Project

B5C(BBr)6H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four bromoborane molecules, four hydrogen tetrahydrate molecules, and four B5C clusters. In each B5C cluster, there are five inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the second B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.57 Å. In the third B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.62 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.59 Å. C4- is bonded in a 5-coordinate geometry to five B+0.82+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3B2H9SO13F by Materials Project

Mg3B2H7SO13FH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one Mg3B2H7SO13F framework. In the Mg3B2H7SO13F framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. The Mg–F bond length is 1.97 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form distorted corner-sharing MgO4F square pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. The Mg–F bond length is 1.95 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 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 (1.02 Å) and one longer (1.64 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 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one B3+, and one H1+ atom. 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 3-coordinate geometry to two Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one H1+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H9O5)2 by Materials Project

Ba(H3O4)2(H2)4(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen hydrogen molecules; eight water molecules; and two Ba(H3O4)2 ribbons oriented in the (0, 1, 0) direction. In each Ba(H3O4)2 ribbon, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.43–3.17 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 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 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 1.01 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 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.44 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ba2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH14(O2F3)2 by Materials Project

(H2)2SiH10(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules and one SiH10(O2F3)2 sheet oriented in the (1, 0, 0) direction. In the SiH10(O2F3)2 sheet, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.75 Å. There are five inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the third H+0.71+ site, H+0.71+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the fourth H+0.71+ site, H+0.71+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.47 Å. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H+0.71+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H+0.71+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Si4+ and one H+0.71+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H+0.71+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyP2H9O10 by Materials Project

DyP2H7O10H2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of eight hydrogen molecules and one DyP2H7O10 framework. In the DyP2H7O10 framework, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.36 Å. P5+ is bonded to five O2- atoms to form edge-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.89 Å. There are four inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H+0.78+ site, H+0.78+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H+0.78+ site, H+0.78+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.48 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H+0.78+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one P5+, and one H+0.78+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H+0.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si2H4O9 by Materials Project

Al2Si2O5(OH)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight hydrogen molecules and two Al2Si2HO9 sheets oriented in the (0, 0, 1) direction. In each Al2Si2HO9 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.68–1.90 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–2.02 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Si4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and one O2- atom. The O–O bond length is 1.38 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Al3+ and one O2- atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaB2H10O9 by Materials Project

BaB2(H3O4)2H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules; four water molecules; and two BaB2(H3O4)2 sheets oriented in the (0, 0, 1) direction. In each BaB2(H3O4)2 sheet, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 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 0.98 Å. In the third 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 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 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗