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DOE OSTI2020

Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgH4S4(NO4)2(CHF3)2(CF2)2(H2O)4(HF)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrofluoric acid molecules, four hydrogen peroxide molecules, eight water molecules, and two MgH4S4(NO4)2 clusters. In each MgH4S4(NO4)2 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. N5+ is bonded in a distorted trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.09 Å. The N–S bond length is 1.69 Å. The N–O bond length is 1.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.34 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.57 Å. In the second S site, S is bonded in a 2-coordinate geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two S atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

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Materials Data on O2 by Materials Project

O2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.

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Materials Data on O2 by Materials Project

O2 is beta oxygen structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.

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Materials Data on O2 by Materials Project

O2 is alpha oxygen structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on Si6O13 by Materials Project

(Si4O7)6(O2)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two water molecules, and one Si4O7 framework. In the Si4O7 framework, there are twelve inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.73 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the tenth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eleventh Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the twelfth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si and one O atom. The O–O bond length is 1.51 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

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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.

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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.

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Materials Data on CdH20C2S2(NO2)6 by Materials Project

Cd(NH)2(CNH2)2(H2)4(NO)2(H3SO4)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nrvfo molecules, four hydrogen molecules, one hydrogen peroxide molecule, two methanimine molecules, two nitroxyl molecules, and one Cd(NH)2 cluster. In the Cd(NH)2 cluster, Cd2+ is bonded in a distorted linear geometry to two equivalent N+0.33- atoms. Both Cd–N bond lengths are 2.09 Å. N+0.33- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one N+0.33- atom.

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Materials Data on AlH18(BrO6)3 by Materials Project

(H2)2(AlH8O7Br)2(HO2)4(H2O)4H2O2(HO2Br)2(O2)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, two hydrogen molecules, two hydrogen peroxide molecules, two hydroxyperoxide molecules, two hypobromous acid;hydrate molecules, four water molecules, two water molecules, and two AlH8O7Br clusters. In each AlH8O7Br cluster, Al3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.99 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 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 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. 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 (1.05 Å) and one longer (1.41 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Br5+ atom. The O–Br bond length is 2.07 Å. Br5+ is bonded in a distorted linear geometry to two O2- atoms.

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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.

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Materials Data on CuO2 by Materials Project

CuO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule and one Cu ribbon oriented in the (1, 0, 0) direction. In the Cu ribbon, Cu is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
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Materials Data on BaZn2H16O11 by Materials Project

BaZn2H16O9O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one BaZn2H16O9 framework. In the BaZn2H16O9 framework, Ba2+ is bonded in a 6-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.00 Å. There are a spread of Ba–O bond distances ranging from 2.60–3.21 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three H1+ and one O2- atom to form corner-sharing ZnH3O tetrahedra. There are a spread of Zn–H bond distances ranging from 1.60–1.77 Å. The Zn–O bond length is 2.25 Å. In the second Zn2+ site, Zn2+ is bonded to one H1+ and three O2- atoms to form corner-sharing ZnHO3 tetrahedra. The Zn–H bond length is 1.67 Å. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Zn2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. The H–H bond length is 0.75 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one Zn2+ atom. In the fifth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 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 0.98 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.45 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 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the fifteenth 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 sixteenth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.27 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms.

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Materials Data on CeP2(HO4)2 by Materials Project

CeP2(HO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CeP2(HO3)2 sheets oriented in the (0, 0, 1) direction. In each CeP2(HO3)2 sheet, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent CeO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.16–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CeO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is one shorter (1.49 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CeO7 pentagonal bipyramids and an edgeedge with one CeO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

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Materials Data on NaH5S2O9 by Materials Project

(NaH4(SO3)2)2H2O2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; four water molecules; four water molecules; and one NaH4(SO3)2 sheet oriented in the (1, 0, 0) direction. In the NaH4(SO3)2 sheet, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.48 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.40 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.56 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.50 Å) and one longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom.

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DOE OSTI2020

Materials Data on NaH5(SO4)3 by Materials Project

NaH(SO3)2H2O2H2SO2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; four water molecules; two H2SO2 clusters; and one NaH(SO3)2 ribbon oriented in the (1, 0, 0) direction. In each H2SO2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.39 Å. S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.65 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the NaH(SO3)2 ribbon, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.94 Å. H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.39 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.47 Å) and one longer (1.97 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one S6+, and one O2- atom. The O–O bond length is 1.30 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3VH11IO13 by Materials Project

Na3VH11O11IO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Na3VH11O11I sheet oriented in the (0, 1, 0) direction. In the Na3VH11O11I sheet, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.23 Å. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.82 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to four H and three O atoms. There are a spread of Na–H bond distances ranging from 2.14–2.39 Å. There are a spread of Na–O bond distances ranging from 2.45–2.69 Å. V is bonded in a 3-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.46 Å. There are eleven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a water-like geometry to one Na and one H atom. The H–H bond length is 0.77 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one H atom. In the fifth 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 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 single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth 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 ninth 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 tenth H site, H is bonded in a 3-coordinate geometry to two equivalent Na and one H atom. The H–H bond length is 0.77 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to one Na and one H atom. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one V atom. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.99 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one V, one H, and one I atom. The O–I bond length is 2.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the eighth O site, O is bonded in a water-like geometry to one V and two H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 2.06 Å. I is bonded in a 5-coordinate geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH8(BrO6)2 by Materials Project

(CaH3O8Br)2(H2O)2(H3O2Br)2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; two hypobromous acid;hydrate molecules; two water molecules; and one CaH3O8Br ribbon oriented in the (1, 0, 0) direction. In the CaH3O8Br ribbon, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.71 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 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 a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one H, and one Br atom. The O–Br bond length is 2.21 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.36 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one H, and one Br atom. The O–Br bond length is 1.91 Å. Br is bonded in a linear geometry to two O atoms.

36 MATERIALS SCIENCE↗