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DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one Na2O3Cl2 sheet oriented in the (1, 1, 1) direction. In the Na2O3Cl2 sheet, there are four inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.75 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.74 Å. In the third Na site, Na is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.70 Å) and one longer (2.71 Å) Na–Cl bond lengths. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.67–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. 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 120 degrees geometry to one Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Na atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2S2O13 by Materials Project

Mg2S2O11O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two Mg2S2O11 sheets oriented in the (1, 0, 0) direction. In each Mg2S2O11 sheet, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.75 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.75 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO5 tetrahedra. There is one shorter (1.44 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent MgO5 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom.

36 MATERIALS SCIENCE↗
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Materials Data on UBr4O9 by Materials Project

U(O2Br)3O2BrO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; one BrO cluster; and two U(O2Br)3 ribbons oriented in the (1, 1, 0) direction. In the BrO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Br+3.50+ atoms. There are one shorter (1.73 Å) and one longer (2.39 Å) O–Br bond lengths. Br+3.50+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. In each U(O2Br)3 ribbon, U4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.87 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.79 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. There are three inequivalent Br+3.50+ sites. In the first Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the second Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the third Br+3.50+ site, Br+3.50+ is bonded in a linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr6B(Cl3O4)6 by Materials Project

Zr6BCl18(O2)12 crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of twenty-four hydrogen peroxide molecules and two Zr6BCl18 clusters. In each Zr6BCl18 cluster, Zr is bonded to one B and five Cl atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.52 Å. There are one shorter (2.39 Å) and four longer (2.54 Å) Zr–Cl bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zr atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2U2Cr2O15F2 by Materials Project

(RbUCrO7F)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one RbUCrO7F framework. In the RbUCrO7F framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Rb–O bond distances ranging from 2.92–3.45 Å. The Rb–F bond length is 2.99 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Rb–O bond distances ranging from 2.98–3.36 Å. The Rb–F bond length is 3.17 Å. There are two inequivalent U sites. In the first U site, U is bonded to five O and two F atoms to form UO5F2 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO5F2 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.35 Å. Both U–F bond lengths are 2.37 Å. In the second U site, U is bonded to five O and two F atoms to form UO5F2 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO5F2 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.36 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) U–F bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.69 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Cr atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the seventh O site, O is bonded in a distorted linear geometry to one U and one Cr atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cr atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Cr atom. In the eleventh O site, O is bonded in a distorted linear geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cr atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to one Rb and two U atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to one Rb and two U atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaAsO6 by Materials Project

NaAsO4O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one NaAsO4 sheet oriented in the (0, 0, 1) direction. In the NaAsO4 sheet, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.74–1.89 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to three equivalent Na and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent As atoms. In the third O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on Ba2Zn(P3O14)2 by Materials Project

Ba2Zn(P3O11)2(O2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twelve hydrogen peroxide molecules and one Ba2Zn(P3O11)2 framework. In the Ba2Zn(P3O11)2 framework, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.81 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.85 Å) and two longer (2.38 Å) Zn–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zn and one O atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Mo8O45 by Materials Project

Sm2Mo8O41(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one Sm2Mo8O41 ribbon oriented in the (1, 0, 0) direction. In the Sm2Mo8O41 ribbon, Sm is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.76 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.47 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.30 Å. In the fourth Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.59 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba(ReO6)2 by Materials Project

Ba(ReO4)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one Ba(ReO4)2 framework. In the Ba(ReO4)2 framework, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.84 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.74 Å) and three longer (1.76 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom.

36 MATERIALS SCIENCE↗
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Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4Sb(OCl3)2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; one FeCl2(O)4 cluster; and one Sb(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the FeCl2(O)4 cluster, Fe is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.14 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the Sb(OCl3)2 ribbon, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one O and two Cl atoms. The O–O bond length is 2.01 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted L-shaped geometry to one O and one Cl atom. The O–Cl bond length is 2.45 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to one Sb and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on ScPO6 by Materials Project

ScPO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one ScPO4 framework. In the ScPO4 framework, Sc is bonded to four O atoms to form ScO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.96–2.00 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ScO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a linear geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a linear geometry to one Sc and one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on ZnFe2(AsO7)2 by Materials Project

Fe2Zn(AsO5)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Fe2Zn(AsO5)2 framework. In the Fe2Zn(AsO5)2 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.89–2.17 Å. Zn is bonded in a linear geometry to two equivalent O atoms. Both Zn–O bond lengths are 1.81 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AlSO10 by Materials Project

AlSO8O2 is Brookite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two AlSO8 clusters. In each AlSO8 cluster, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.17 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Al and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3P3O14 by Materials Project

(BiPO4)3O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one BiPO4 framework. In the BiPO4 framework, there are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.87 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.87 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+4.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+4.33+ and one P5+ atom.

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Materials Data on NbC4N3O13 by Materials Project

(NbCO7)2(N2)3(CO2)4(CO)2O2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight carbon dioxide molecules, four formaldehyde molecules, two hydrogen peroxide molecules, and four NbCO7 clusters. In each NbCO7 cluster, Nb5+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.31 Å. C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.40 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom.

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DOE OSTI2020

Materials Data on MnP3C(NO7)2 by Materials Project

(MnCP3N2O13)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one MnCP3N2O13 sheet oriented in the (1, 0, 0) direction. In the MnCP3N2O13 sheet, Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.18 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.47–1.68 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. The O–O bond length is 1.29 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SO4)2 by Materials Project

BaS2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ba(SO3)2 framework. In the Ba(SO3)2 framework, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.81 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbO7 by Materials Project

NaSbO5O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one NaSbO5 framework. In the NaSbO5 framework, Na is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.41 Å) and two longer (2.69 Å) Na–O bond lengths. Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 1.87–2.45 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sb and two equivalent O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom. In the third O site, O is bonded in an L-shaped geometry to one Sb and one O atom.

36 MATERIALS SCIENCE↗