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DOE OSTI2020

Materials Data on Fe3(PO8)2 by Materials Project

Fe3(PO7)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Fe3(PO7)2 framework. In the Fe3(PO7)2 framework, there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.35 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.27 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Fe and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.33 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Fe and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one O atom.

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Materials Data on HoIO9 by Materials Project

(HoO8I)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one HoO8I framework. In the HoO8I framework, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one IO6 octahedra, edges with two equivalent IO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ho–O bond distances ranging from 2.28–2.60 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. 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 1.30 Å. The O–I bond length is 2.28 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho and one I atom. The O–I bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–I bond length is 2.33 Å. In the sixth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.88 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ho and one O atom. In the eighth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one HoO7 pentagonal bipyramid and edges with two equivalent HoO7 pentagonal bipyramids.

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Materials Data on Mn3ZnO10 by Materials Project

Mn3ZnO8O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Mn3ZnO8 framework. In the Mn3ZnO8 framework, there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–2.00 Å. In the second Mn6+ site, Mn6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.55–1.90 Å. In the third Mn6+ site, Mn6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–1.92 Å. Zn2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.51–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.22 Å.

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Materials Data on Sm(ClO)3 by Materials Project

SmOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SmOCl3 sheets oriented in the (0, 0, 1) direction. In each SmOCl3 sheet, Sm is bonded in a 7-coordinate geometry to two equivalent O and five Cl atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) Sm–O bond lengths. There are a spread of Sm–Cl bond distances ranging from 2.61–2.86 Å. O is bonded in a linear geometry to two equivalent Sm atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sm atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Sm atom.

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Materials Data on Al2Se3O28 by Materials Project

Al2SeO16(SeO2)2(O2)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules, two Al2SeO16 clusters, and four SeO2 clusters. In each Al2SeO16 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.00 Å. In the second Al site, Al is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.12 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–2.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.39 Å. In the fourth 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 fifth O site, O is bonded in a 3-coordinate geometry to one Al, one Se, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth 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 ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.41 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Se and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Al and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom.

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Materials Data on Re3(Cl5O4)2 by Materials Project

Re3(O2Cl5)2(O2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and four Re3(O2Cl5)2 clusters. In each Re3(O2Cl5)2 cluster, there are two inequivalent Re sites. In the first Re site, Re is bonded to five Cl atoms to form corner-sharing ReCl5 trigonal bipyramids. There are a spread of Re–Cl bond distances ranging from 2.23–2.47 Å. In the second Re site, Re is bonded to one O and four Cl atoms to form distorted corner-sharing ReCl4O trigonal bipyramids. The Re–O bond length is 1.70 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a single-bond geometry to one Re atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Re atoms. In the third Cl site, Cl is bonded in a water-like geometry to two Re atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Re and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Re atom.

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Materials Data on O2 by Materials Project

O2 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_12_12 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 Na4CuTe2O29 by Materials Project

Na4CuTe2O25(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na4CuTe2O25 framework. In the Na4CuTe2O25 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. Te is bonded in a distorted water-like geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.83–2.51 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Cu, and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three equivalent Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on BrO3 by Materials Project

BrO3 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and four BrO ribbons oriented in the (0, 0, 1) direction. In each BrO ribbon, O is bonded in a distorted bent 120 degrees geometry to two equivalent Br atoms. Both O–Br bond lengths are 1.94 Å. Br is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms.

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Materials Data on Re6Se8O7F6 by Materials Project

(Re3Se4OF3)4(O2)5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Re3Se4OF3 sheets oriented in the (1, 0, 0) direction. In each Re3Se4OF3 sheet, there are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.46–2.55 Å. The Re–F bond length is 1.94 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.58–2.67 Å. The Re–F bond length is 1.94 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.60 Å. The Re–F bond length is 1.94 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one F1- atom. The Se–F bond length is 3.24 Å. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one O2- atom. The Se–O bond length is 1.68 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one O2- atom. The Se–O bond length is 3.14 Å. O2- is bonded in a single-bond geometry to two Se2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.

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Materials Data on BrO4 by Materials Project

BrO4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four hypobromous acid;hydrate molecules.

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Materials Data on Ni(ClO)2 by Materials Project

NiCl2O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two NiCl2 ribbons oriented in the (0, 1, 0) direction. In each NiCl2 ribbon, Ni is bonded in a square co-planar geometry to four Cl atoms. All Ni–Cl bond lengths are 2.33 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms.

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Materials Data on MgCd2(ClO2)6 by Materials Project

MgCd2(O2Cl3)2(O2)4 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of thirty-two hydrogen peroxide molecules and four MgCd2(O2Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O2Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Mg–O bond lengths. Cd is bonded in a 4-coordinate geometry to one O and three Cl atoms. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.48–2.59 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Cd, and one Cl atom. The O–Cl bond length is 1.71 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.

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Materials Data on Al3P8NO36 by Materials Project

(Al3(PO4)8)2N2(O2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ammonia molecules; eight hydrogen peroxide molecules; and two Al3(PO4)8 sheets oriented in the (0, 0, 1) direction. In each Al3(PO4)8 sheet, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.88 Å. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a water-like geometry to two O atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.

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Materials Data on Re3S4O9 by Materials Project

Re3S4O3(O2)3 is High-temperature superconductor structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrogen peroxide molecules and three Re3S4O3 clusters. In each Re3S4O3 cluster, Re6+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are three shorter (2.39 Å) and one longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. O2- is bonded in a single-bond geometry to one Re6+ atom.

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Materials Data on PbO2 by Materials Project

PbO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Pb3O4 sheet oriented in the (0, 0, 1) direction. In the Pb3O4 sheet, there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.44 Å. In the third Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted edge-sharing PbO6 pentagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.22–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb4+ atoms. In the third O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.

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Materials Data on CaU4O17 by Materials Project

(CaU4O16)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one CaU4O16 framework. In the CaU4O16 framework, Ca is bonded to five O atoms to form distorted CaO5 square pyramids that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. There are four inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.79 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.93 Å. In the third U site, U is bonded to six O atoms to form distorted UO6 octahedra that share a cornercorner with one CaO5 square pyramid and an edgeedge with one UO6 octahedra. There are a spread of U–O bond distances ranging from 1.82–2.35 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.87–2.78 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three U atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one U atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and 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 single-bond geometry to one U atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two U and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a trigonal planar geometry to three U atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two U atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two U atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on Mg12Fe4C2O47 by Materials Project

Mg12Fe4C2O35(O2)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one Mg12Fe4C2O35 framework. In the Mg12Fe4C2O35 framework, there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.86–2.59 Å. In the second Mg site, Mg is bonded in a trigonal planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.86–2.77 Å. In the third Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share an edgeedge with one FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.88–2.15 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.89–2.54 Å. In the fifth Mg site, Mg is bonded in a trigonal planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.77 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.85–2.69 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.73 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.67 Å. In the tenth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.09 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.11 Å. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share an edgeedge with one MgO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.10 Å. In the second Fe site, Fe is bonded in a distorted trigonal pyramidal geometry to four O atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Fe–O bond length. In the third Fe site, Fe is bonded in a see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.86 Å. In the fourth Fe site, Fe is bonded in a see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.87 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.37 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the fourteenth O site, O is bonded to two Mg, one Fe, and one O atom to form distorted corner-sharing OMg2FeO tetrahedra. The O–O bond length is 1.52 Å. In the fifteenth O site, O is bonded to two Mg, one Fe, and one O atom to form distorted corner-sharing OMg2FeO tetrahedra. The O–O bond length is 1.51 Å. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Fe atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Mg, one Fe, and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Mg, one Fe, and one O atom. The O–O bond length is 1.48 Å. In the nineteenth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one O atom. The O–O bond length is 1.24 Å. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.24 Å. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to three Mg atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one C atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one C and one O atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Mg and one C atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one O atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗