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DOE OSTI2020

Materials Data on Li3BH6 by Materials Project

(Li3BH5)2H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule and one Li3BH5 sheet oriented in the (0, 1, 0) direction. In the Li3BH5 sheet, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to one B3- and one H atom. The Li–B bond length is 2.30 Å. The Li–H bond length is 1.89 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Li–H bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–H bond length. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Li–H bond length. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–1.96 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 2-coordinate geometry to one Li1+ and two H atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second H site, H is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H site, H is bonded in a single-bond geometry to one B3- atom. In the fourth H site, H is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the fifth H site, H is bonded in a single-bond geometry to one B3- atom. In the sixth H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.77 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the eighth H site, H is bonded in a single-bond geometry to one B3- atom. In the ninth H site, H is bonded in an L-shaped geometry to one Li1+ and one H atom. In the tenth H site, H is bonded in a 4-coordinate geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2H10S3O17 by Materials Project

(Sc2H8S3O16)2H2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules, two water molecules, and one Sc2H8S3O16 framework. In the Sc2H8S3O16 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share corners with three SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.87–2.36 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted square co-planar geometry to four H1+ and four O2- atoms. There are two shorter (2.38 Å) and two longer (2.42 Å) Sc–H bond lengths. There are two shorter (1.97 Å) and two longer (2.07 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. There are eight 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 (1.65 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 (1.03 Å) and one longer (1.56 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 0.98 Å. In the fourth 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 (1.52 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 (1.03 Å) and one longer (1.54 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sc3+ and one H1+ atom. The H–H bond length is 0.76 Å. In the eighth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Sc3+ and one H1+ atom. There are three 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 ScO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO6 octahedra and a cornercorner with one ScO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO6 octahedra and a cornercorner with one ScO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to 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 bent 120 degrees geometry to one Sc3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sc3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sc3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePH5CO8 by Materials Project

(FeCPH4O8)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one FeCPH4O8 framework. In the FeCPH4O8 framework, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.69 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.59–1.72 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 0.98 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 bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 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 (1.00 Å) and one longer (1.67 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgB(CN)4 by Materials Project

BHg(CN)3CN crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight boron molecules, eight hydrogen cyanide molecules, and eight Hg(CN)3 clusters. In each Hg(CN)3 cluster, Hg1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Hg–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Hg1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Hg1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SNClO4 by Materials Project

NClSO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloramine molecules, four hydrogen peroxide molecules, and four sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3H by Materials Project

(Tl)6H2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.29 Å) and four longer (3.41 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 8-coordinate geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TlH24(ClO2)6 by Materials Project

(Na3H19O11)2(TlCl6)2(H2)4H2O2 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, one water molecule, one Na3H19O11 cluster, and one TlCl6 cluster. In the Na3H19O11 cluster, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.43 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.58 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.98 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 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 0.98 Å. In the fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the TlCl6 cluster, Tl3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.58–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(WO3)2 by Materials Project

(WO3)4H2 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one WO3 framework. In the WO3 framework, there are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al4Si4H18O25 by Materials Project

(Ca4Al8Si8H33O49)2(H2)2H2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrogen molecules, one water molecule, and one Ca4Al8Si8H33O49 framework. In the Ca4Al8Si8H33O49 framework, there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one H1+ and seven O2- atoms. The Ca–H bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.67 Å. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.69 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–2.18 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.93 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.94 Å. In the sixth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.79–1.83 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the eighth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.83–2.36 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.74 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. There are thirty-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 0.99 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 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the sixteenth 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 seventeenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.66 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the nineteenth 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 twentieth 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 twenty-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 twenty-second 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 twenty-third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the twenty-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 twenty-fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the twenty-sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the twenty-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 twenty-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 twenty-ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the thirtieth 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 thirty-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 thirty-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 thirty-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 forty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted 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 one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.48 Å. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Al3+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one H1+, and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al4Si4H18O25 by Materials Project

(Ca2Al4Si4H17O25)2H2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one Ca2Al4Si4H17O25 framework. In the Ca2Al4Si4H17O25 framework, there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.48 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.51 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.43 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.98 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–2.09 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–2.30 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–2.02 Å. In the sixth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.96 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.59–1.79 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.75 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.76 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-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 1.71 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. 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 1.01 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.57 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one O2- atom. The H–O bond length is 1.61 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.77 Å. In the fifteenth 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 sixteenth 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 seventeenth 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 eighteenth H1+ site, H1+ is bonded in a distorted water-like geometry to one Ca2+ and one H1+ atom. In the nineteenth 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 twentieth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the twenty-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 twenty-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 twenty-third 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 twenty-fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.58 Å) H–O bond length. In the twenty-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 twenty-sixth 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 twenty-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 twenty-eighth 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 twenty-ninth 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 thirtieth 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 thirty-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 thirty-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 thirty-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 thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ 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 distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. 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 one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.36 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one O2- atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a 2-c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH18OsN6(ClO2)4 by Materials Project

KH(O2Cl)4OsN6H15H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; one OsN6H15 cluster; and one KH(O2Cl)4 sheet oriented in the (0, 0, 1) direction. In the OsN6H15 cluster, Os3+ is bonded in an octahedral geometry to six N+0.33- atoms. There are a spread of Os–N bond distances ranging from 1.89–2.22 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the KH(O2Cl)4 sheet, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.43 Å. There are one shorter (3.16 Å) and one longer (3.25 Å) K–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAl(H2N)4 by Materials Project

LiAl(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and one LiAl(NH)4 sheet oriented in the (1, 0, 0) direction. In the LiAl(NH)4 sheet, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.12 Å. Al3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Al–N bond distances ranging from 1.86–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, one Al3+, and two H1+ atoms to form distorted corner-sharing NLiAlH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one N3- atom. The N–N bond length is 1.28 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one N3- atom. In the fourth N3- site, N3- is bonded to one Li1+, one Al3+, and two H1+ atoms to form distorted corner-sharing NLiAlH2 tetrahedra. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl(H2N)4 by Materials Project

KAl(NH2)4 crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of twelve hydrogen molecules and two KAl(N2H)2 ribbons oriented in the (0, 0, 1) direction. In each KAl(N2H)2 ribbon, K1+ is bonded in a distorted L-shaped geometry to two equivalent N3- atoms. Both K–N bond lengths are 3.04 Å. Al3+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent H1+ atoms. Both Al–N bond lengths are 1.98 Å. Both Al–H bond lengths are 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one N3- atom. The N–N bond length is 1.18 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one N3- atom. H1+ is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB(H4O3)2 by Materials Project

NaB(HO)6H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules and one NaB(HO)6 ribbon oriented in the (1, 0, 0) direction. In the NaB(HO)6 ribbon, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.58 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. 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 (1.63 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPH3C2N3O4 by Materials Project

NaC2PN3HO4H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one NaC2PN3HO4 framework. In the NaC2PN3HO4 framework, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent PN2O2 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.42 Å) C–N bond length. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.46 Å) C–N bond length. The C–O bond length is 1.23 Å. P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with three equivalent NaO5 square pyramids. There is one shorter (1.72 Å) and one longer (1.74 Å) P–N bond length. Both P–O bond lengths are 1.50 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12SO9 by Materials Project

MgH6SO7H2(H2O)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; two water molecules; and one MgH6SO7 sheet oriented in the (0, 1, 0) direction. In the MgH6SO7 sheet, Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.09 Å. There are six 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 (1.68 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one H1+, and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg2As2H31O23 by Materials Project

(K2Mg3As2(H11O12)2)2(MgAs2H23O18)2(H2)9(H2O)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of five hydrogen molecules; four water molecules; one MgAs2H23O18 ribbon oriented in the (-1, 1, 0) direction; and one K2Mg3As2(H11O12)2 sheet oriented in the (0, 0, 1) direction. In the MgAs2H23O18 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.30 Å) Mg–O bond lengths. As5+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The As–H bond length is 1.77 Å. There are a spread of As–O bond distances ranging from 1.74–2.46 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent As5+ atoms. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the seventh 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 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 0.98 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the twelfth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one As5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the K2Mg3As2(H11O12)2 sheet, K1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The K–H bond length is 2.56 Å. There are a spread of K–O bond distances ranging from 2.61–2.77 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.04 Å) Mg–O bond lengths. As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.92 Å. There are eleven 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 distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 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. 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 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 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one As5+, and one O2- atom. The O–O bond length is 1.44 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.37 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one H1+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo2H3(SeO5)2 by Materials Project

KCo2H(SeO5)2H2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two hydrogen molecules and one KCo2H(SeO5)2 framework. In the KCo2H(SeO5)2 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.27 Å. Co2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. 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 Se6+ sites. In the first Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.79 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.77 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. The O–O bond length is 1.34 Å. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+, one H1+, and one O2- atom.

36 MATERIALS SCIENCE↗