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DOE OSTI2020

Materials Data on SiH12N2(O2F3)2 by Materials Project

H2SiF2(NH2OF)2(H3OF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four difluorosilane molecules, four hydrogen molecules, eight water-hydrogen fluoride molecules, and eight NH2OF clusters. In each NH2OF cluster, N1- is bonded in a trigonal planar geometry to two H1+ and one O2- atom. There is one shorter (1.06 Å) and one longer (1.52 Å) N–H bond length. The N–O bond length is 1.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one F1- atom. The H–F bond length is 1.03 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one N1- atom. F1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo2H3(SeO5)2 by Materials Project

Na(SeO2)2Co2HO4H2O2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two hydrogen molecules; two hydrogen peroxide molecules; two Co2HO4 ribbons oriented in the (0, 1, 0) direction; and two Na(SeO2)2 ribbons oriented in the (0, 1, 0) direction. In each Co2HO4 ribbon, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one O2- atom. In each Na(SeO2)2 ribbon, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.37 Å) Na–O bond lengths. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Se–O bond lengths are 1.65 Å. In the second Se6+ site, Se6+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Se–O bond lengths are 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12SO10 by Materials Project

(MgH11SO8)2H2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen molecules; eight hydrogen peroxide molecules; and two MgH11SO8 sheets oriented in the (-1, 0, 2) direction. In each MgH11SO8 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to two equivalent H1+ and four O2- atoms. Both Mg–H bond lengths are 2.34 Å. There are two shorter (2.01 Å) and two longer (2.06 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Mg–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 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 single-bond geometry to one Mg2+ atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 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 0.97 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH8SN3O by Materials Project

H2PN3H4OH2S crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two hydrogen sulfide molecules, and two PN3H4O clusters. In each PN3H4O cluster, P5+ is bonded in a distorted tetrahedral geometry to one N3-, two H1+, and one O2- atom. The P–N bond length is 1.57 Å. There is one shorter (1.41 Å) and one longer (1.45 Å) P–H bond length. The P–O bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one N3- and one O2- atom. The N–N bond length is 1.12 Å. The N–O bond length is 2.93 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. The N–H bond length is 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted water-like geometry to one P5+, one N3-, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2(S2O3)2 by Materials Project

(BaH(SO3)2)2H2(S)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules, eight hydrogen sulfide molecules, and one BaH(SO3)2 framework. In the BaH(SO3)2 framework, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.77 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH6(OF)3 by Materials Project

VOF3(H2)3O2 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules, one hydrogen peroxide molecule, and one VOF3 cluster. In the VOF3 cluster, V3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The V–O bond length is 1.60 Å. All V–F bond lengths are 1.76 Å. O2- is bonded in a single-bond geometry to one V3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2SiH4O9 by Materials Project

(NaTi2SiO7)2(H2)2(H2O)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of four hydrogen molecules, two hydrogen peroxide molecules, four water molecules, and one NaTi2SiO7 framework. In the NaTi2SiO7 framework, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.48 Å. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2O by Materials Project

H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules, one hydrogen peroxide hydrate molecule, nine water molecules, one water molecule, and one water molecule.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaB5(H7O4)3 by Materials Project

NaCaB5H13O12(H2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules, four molecular hydrogen molecules, and one NaCaB5H13O12 framework. In the NaCaB5H13O12 framework, Na is bonded in a 7-coordinate geometry to five H and two equivalent O atoms. There are a spread of Na–H bond distances ranging from 2.33–2.52 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Na–O bond lengths. Ca is bonded in a 6-coordinate geometry to one H and five O atoms. The Ca–H bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.77 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in an L-shaped geometry to one Ca and one H atom. The H–H bond length is 0.76 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one H atom. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighth H site, H is bonded in a distorted single-bond geometry to one Na atom. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the tenth H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.75 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a distorted single-bond geometry to one Na and one H atom. In the thirteenth H site, H is bonded in a single-bond geometry to one H atom. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one B, and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to one B and two H atoms. In the third O site, O is bonded in a 3-coordinate geometry to one B and two H atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the tenth O site, O is bonded in a distorted water-like geometry to one B and one H atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12(NO3)2 by Materials Project

ZnNHO3(H2)5HNO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen hydrogen molecules, four molecular hydrogen molecules, four nitric acid molecules, and four ZnNHO3 clusters. In each ZnNHO3 cluster, Zn2+ is bonded in a distorted linear geometry to one H1+ and one O2- atom. The Zn–H bond length is 1.51 Å. The Zn–O bond length is 1.89 Å. N1- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.37 Å. H1+ is bonded in a single-bond geometry to one Zn2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH14(SeO5)2 by Materials Project

(UH3(SeO5)2)2(H2)11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen hydrogen molecules; four molecular hydrogen molecules; and one UH3(SeO5)2 sheet oriented in the (1, 0, 0) direction. In the UH3(SeO5)2 sheet, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra and corners with two equivalent SeO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se1+ site, Se1+ is bonded to four O2- atoms to form distorted SeO4 trigonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.69–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Se1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe6P4H23O21 by Materials Project

Fe6P4(H3O7)3(H2)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen molecules, eight molecular hydrogen molecules, and one Fe6P4(H3O7)3 framework. In the Fe6P4(H3O7)3 framework, there are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one PO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with two equivalent PO4 tetrahedra, corners with two equivalent PO4 trigonal pyramids, and a faceface with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.29 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.14 Å) Fe–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P1+ site, P1+ is bonded to four O2- atoms to form PO4 trigonal pyramids that share corners with two equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.49–1.91 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe+2.50+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one P1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one P1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B20H26O by Materials Project

(B3H4)2(BH)8B6H8OH2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight hydrogen molecules, eight B3H4 clusters, and four B6H8O clusters. In each B3H4 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.40 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. Both B–H bond lengths are 1.28 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.40 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In each B6H8O cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a 3-coordinate geometry to two H1+ and one O2- atom. Both B–H bond lengths are 1.41 Å. The B–O bond length is 1.37 Å. In the third B+1.20- site, B+1.20- is bonded in a water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent B+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbH12C4NO13 by Materials Project

NbC2H6O9(CHO)2H2NH2O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four formaldehyde molecules, two hydrogen molecules, two NH2O2 clusters, and two NbC2H6O9 clusters. In each NH2O2 cluster, N3- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (2.00 Å) N–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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N3- and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In each NbC2H6O9 cluster, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.06 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.39 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 bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2CSO4F3 by Materials Project

NaSO4H2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules; four hydrogen molecules; and one NaSO4 sheet oriented in the (1, 0, 0) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.76 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 1.44–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one S4+, and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH8C4(NO3)2 by Materials Project

ZnH6(CO2)3CN2H2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of four diaziridine molecules; four hydrogen molecules; and two ZnH6(CO2)3 ribbons oriented in the (0, 1, 0) direction. In each ZnH6(CO2)3 ribbon, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Zn–O bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.12 Å. Both C–O bond lengths are 1.39 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2H21C6ClO2 by Materials Project

(SnC3H9O)2H2HCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen molecules, and four SnC3H9O clusters. In each SnC3H9O cluster, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to three C4- and one O2- atom. There are two shorter (2.16 Å) and one longer (2.18 Å) Sn–C bond lengths. The Sn–O bond length is 2.07 Å. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to three C4- and one O2- atom. There are two shorter (2.16 Å) and one longer (2.17 Å) Sn–C bond lengths. The Sn–O bond length is 2.05 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Sn4+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8N2O by Materials Project

NH2H2NH3OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four hydrogen molecules, and four water nitrogen molecules.

36 MATERIALS SCIENCE↗