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DOE OSTI2020

Materials Data on Cs2W3(S2O)4 by Materials Project

Cs2W3(S4O)2O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Cs2W3(S4O)2 framework. In the Cs2W3(S4O)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.62–3.82 Å. The Cs–O bond length is 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.53–3.87 Å. The Cs–O bond length is 2.98 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of W–S bond distances ranging from 2.20–2.35 Å. The W–O bond length is 2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) W–S bond lengths. In the third W6+ site, W6+ is bonded in a distorted bent 150 degrees geometry to three S+1.50- and two O2- atoms. There are a spread of W–S bond distances ranging from 2.48–2.57 Å. There is one shorter (1.77 Å) and one longer (2.01 Å) W–O bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the second S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to one W6+ and one O2- atom. The S–O bond length is 2.47 Å. In the fourth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two Cs1+ and one W6+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cs1+, two W6+, and one O2- atom. The S–O bond length is 2.78 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two W6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two W6+, and two S+1.50- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SO12 by Materials Project

(SO3)2(O2)9 is beta Plutonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twelve hydrogen peroxide molecules, four sulfur trioxide molecules, and four trioxidane molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Ca3B5Cl2O21 by Materials Project

Ca3B5O19Cl2O2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Ca3B5O19Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3B5O19Cl2 sheet, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.77 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.69 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.59 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 1.37–1.40 Å. In the second 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 1.36–1.40 Å. In the third 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 1.32–1.43 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 1.89 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.

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Materials Data on U4Cu3(SO17)2 by Materials Project

(U2CuSO13)2CuO4(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, one CuO4 cluster, and one U2CuSO13 framework. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. In the U2CuSO13 framework, there are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.59 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Cu atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cu atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one U and one S atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2S2O11 by Materials Project

ZnO2Zn3(SO4)4(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; one Zn3(SO4)4 sheet oriented in the (0, 1, 0) direction; and one zinc dihydroxide molecule. In the Zn3(SO4)4 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to four O atoms. There are two shorter (1.81 Å) and two longer (2.59 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.52 Å) and one longer (1.64 Å) S–O bond length. 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 Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S 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 water-like geometry to one Zn and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on FePO6 by Materials Project

FePO4O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one FePO4 framework. In the FePO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 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 Fe and one P atom. In the second O site, O is bonded in a linear geometry to one Fe and one P atom. In the third O site, O is bonded in a linear geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na2(CoO2)3 by Materials Project

(Na2Co3O5)2O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na2Co3O5 framework. In the Na2Co3O5 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.83 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–1.82 Å. In the second Co+3.33+ site, Co+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent Co+3.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrP3O14 by Materials Project

PrP3O10(O2)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one PrP3O10 framework. In the PrP3O10 framework, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.49 Å. 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 1.50–1.61 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 1.50–1.62 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 1.49–1.63 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on KFePbOF6 by Materials Project

(KFePbF6)2O2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one KFePbF6 framework. In the KFePbF6 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.03 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five equivalent PbF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.92–2.03 Å. Pb4+ is bonded to five F1- atoms to form distorted PbF5 square pyramids that share corners with five equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Pb–F bond distances ranging from 2.36–2.56 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one Pb4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on VO3 by Materials Project

VO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and two V2O5 sheets oriented in the (0, 0, 1) direction. In each V2O5 sheet, there are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.07 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.03 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
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Materials Data on SO5 by Materials Project

SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four sulfur trioxide molecules.

36 MATERIALS SCIENCE↗
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Materials Data on FeAsO6 by Materials Project

FeAsO4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one FeAsO4 framework. In the FeAsO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one 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 150 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one As atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na3U2O10F7 by Materials Project

Na3U2O6F7(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na3U2O6F7 framework. In the Na3U2O6F7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent O and three F atoms. There are one shorter (2.48 Å) and one longer (2.72 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.14–2.21 Å. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.18 Å) and two longer (2.34 Å) Na–F bond lengths. U is bonded to two O and five F atoms to form a mixture of distorted edge and corner-sharing UO2F5 pentagonal bipyramids. There is one shorter (1.80 Å) and one longer (1.81 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.27–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. There are four inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent U atoms. In the second F site, F is bonded in a trigonal planar geometry to two Na and one U atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one U atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to one Na and two equivalent U atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeP3O14 by Materials Project

Ce(PO4)3O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Ce(PO4)3 clusters. In each Ce(PO4)3 cluster, Ce is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Ce–O bond distances ranging from 1.82–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a water-like geometry to two O atoms. There is one shorter (1.49 Å) and one longer (1.68 Å) P–O bond length. In the second P site, P is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.50 Å) and one longer (1.64 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–1.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Ce and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Te(Mo3O22)2 by Materials Project

Sm2Te(Mo3O20)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Sm2Te(Mo3O20)2 sheet oriented in the (0, 0, 1) direction. In the Sm2Te(Mo3O20)2 sheet, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.79 Å. There are three inequivalent Mo sites. In the first 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 1.72–2.51 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 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 1.73–2.47 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.11 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Mo, one Te, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. 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 distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a linear geometry to one Sm and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. 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 single-bond geometry to one Mo atom. 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 distorted L-shaped geometry to one Sm and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sm and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.34 Å) O–O bond length. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sm and one O atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.23 Å. 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.

36 MATERIALS SCIENCE↗
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Materials Data on Co(BrO3)2 by Materials Project

CoO4BrO2Br crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hydrobromic acid molecules; two hydrogen peroxide molecules; and one CoO4Br ribbon oriented in the (0, 1, 0) direction. In the CoO4Br ribbon, Co2+ is bonded in a linear geometry to four O2- atoms. There are two shorter (1.76 Å) and two longer (2.85 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+ and two O2- atoms. There are one shorter (1.24 Å) and one longer (2.96 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- and one Br5+ atom. The O–Br bond length is 1.73 Å. Br5+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgU2(PO11)2 by Materials Project

MgO6(UPO6)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; two MgO6 clusters; and two UPO6 sheets oriented in the (0, 1, 0) direction. In each MgO6 cluster, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.46 Å) Mg–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg 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 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. In each UPO6 sheet, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.27 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(Cl3O4)2 by Materials Project

Ta3(O2Cl3)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ta3(O2Cl3)2 clusters. In each Ta3(O2Cl3)2 cluster, there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 1.71 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.53 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two O and three Cl atoms. Both Ta–O bond lengths are 1.75 Å. There are a spread of Ta–Cl bond distances ranging from 2.50–2.88 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Cl atoms. The Ta–O bond length is 1.71 Å. There are a spread of Ta–Cl bond distances ranging from 2.44–2.53 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a single-bond geometry to one Ta atom. In the fourth O site, O is bonded in a single-bond geometry to one Ta atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two Ta atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Ta atom. In the sixth Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗