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DOE OSTI2020

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.

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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.

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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.

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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.

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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.

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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.

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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.

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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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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.

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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.

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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.

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Materials Data on CuSnO12 by Materials Project

CuSnO4(O2)4 crystallizes in the tetragonal P4_2/nnm space group. The structure is one-dimensional and consists of eight hydrogen peroxide molecules and two CuSnO4 ribbons oriented in the (0, 0, 1) direction. In each CuSnO4 ribbon, Cu is bonded in a 12-coordinate geometry to four equivalent O atoms. All Cu–O bond lengths are 2.10 Å. Sn is bonded in a 4-coordinate geometry to four equivalent O atoms. All Sn–O bond lengths are 2.32 Å. O is bonded in a 3-coordinate geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.44 Å.

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Materials Data on LiGaO10 by Materials Project

LiGaO8O2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LiGaO8 sheets oriented in the (0, 0, 1) direction. In each LiGaO8 sheet, there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.55 Å. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.90–1.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.71–2.10 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.40 Å) and one longer (1.53 Å) O–O bond length. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Li and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.53 Å) O–O bond length. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Ga, and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a water-like geometry to two O atoms. In the tenth O site, O is bonded in a water-like geometry to one Ga and one O atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Ga atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Li, one Ga, and one O atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ga and one O atom.

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Materials Data on O2 by Materials Project

O2 is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ni(CO)6 by Materials Project

Ni(C)2(CO)4O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four hydrogen peroxide molecules, eight methane molecules, and four nickel molecules.

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Materials Data on CaB3O10 by Materials Project

(CaB3O7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one CaB3O7 sheet oriented in the (0, 0, 1) direction. In the CaB3O7 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 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 1.34–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.

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DOE OSTI2020

Materials Data on Yb2Te(Mo3O23)2 by Materials Project

Yb2Te(Mo3O19)2(O2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Yb2Te(Mo3O19)2 sheet oriented in the (1, 0, 0) direction. In the Yb2Te(Mo3O19)2 sheet, Yb is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.62 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.22 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 1.72–2.31 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–2.14 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo, one Te, and one O atom. The O–O bond length is 1.34 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 trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two Mo and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb 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 150 degrees geometry to one Yb and one Mo atom. 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 bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

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