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DOE OSTI2020

Materials Data on FeH10S2NO11 by Materials Project

(FeH2S2O9)2(NH3)2(H2)5(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; twelve dihydrogen molecules; four hydrogen peroxide molecules; and one FeH2S2O9 sheet oriented in the (0, 0, 1) direction. In the FeH2S2O9 sheet, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

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Materials Data on LaHSe3O10 by Materials Project

LaHSe3O8O2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LaHSe3O8 sheets oriented in the (0, 0, 1) direction. In each LaHSe3O8 sheet, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. In the third Se+5.33+ site, Se+5.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Se+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Se+5.33+ atom.

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Materials Data on Bi2B2O7 by Materials Project

(BiBO3)4O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one BiBO3 framework. In the BiBO3 framework, there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.89 Å. In the second Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms.

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Materials Data on Bi2B2O7 by Materials Project

(BiBO3)4O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one BiBO3 framework. In the BiBO3 framework, there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.82 Å. In the second Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and one Bi4+ atom.

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Materials Data on SmHIClO13 by Materials Project

SmHO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four ClO4 clusters; and one SmHO7I sheet oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four 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 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the SmHO7I sheet, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.46 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sm and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Sm and one O atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent I atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) O–I bond length. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.90 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.89 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

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Materials Data on AgClO2 by Materials Project

AgClO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one AgCl sheet oriented in the (0, 0, 1) direction. In the AgCl sheet, Ag is bonded in a trigonal planar geometry to three equivalent Cl atoms. There are one shorter (2.50 Å) and two longer (2.53 Å) Ag–Cl bond lengths. Cl is bonded in a trigonal planar geometry to three equivalent Ag atoms.

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Materials Data on AgClO2 by Materials Project

AgClO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two AgCl ribbons oriented in the (-1, 0, 1) direction. In each AgCl ribbon, Ag is bonded in a linear geometry to two equivalent Cl atoms. Both Ag–Cl bond lengths are 2.40 Å. Cl is bonded in an L-shaped geometry to two equivalent Ag atoms.

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Materials Data on AuBrO2 by Materials Project

AuBrO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two AuBr ribbons oriented in the (1, 0, 1) direction. In each AuBr ribbon, Au5+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Au–Br bond lengths are 2.51 Å. Br1- is bonded in a 4-coordinate geometry to two equivalent Au5+ atoms.

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Materials Data on AuClO2 by Materials Project

AuClO2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two AuCl ribbons oriented in the (0, 1, 0) direction. In each AuCl ribbon, Au5+ is bonded in an L-shaped geometry to two equivalent Cl1- atoms. Both Au–Cl bond lengths are 2.42 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Au5+ atoms.

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Materials Data on AgBrO2 by Materials Project

AgBrO2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one AgBr sheet oriented in the (0, 0, 1) direction. In the AgBr sheet, Ag is bonded in a 5-coordinate geometry to five equivalent Br atoms. There are a spread of Ag–Br bond distances ranging from 2.85–2.88 Å. Br is bonded to five equivalent Ag atoms to form a mixture of distorted corner and edge-sharing BrAg5 square pyramids.

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Materials Data on AgBrO2 by Materials Project

AgBrO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two AgBr ribbons oriented in the (-1, 0, 1) direction. In each AgBr ribbon, Ag is bonded in a linear geometry to two equivalent Br atoms. Both Ag–Br bond lengths are 2.53 Å. Br is bonded in a distorted L-shaped geometry to two equivalent Ag atoms.

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Materials Data on O2 by Materials Project

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

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Materials Data on Cd2Ni(ClO2)6 by Materials Project

(CdCl2)2Ni(O3Cl)2(O2)3 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of twenty-four hydrogen peroxide molecules; eight Ni(O3Cl)2 clusters; and eight CdCl2 ribbons oriented in the (1, 0, 0) direction. In each Ni(O3Cl)2 cluster, Ni is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are two shorter (1.82 Å) and two longer (2.23 Å) Ni–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni 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. Cl is bonded in a single-bond geometry to one O atom. In each CdCl2 ribbon, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Cd–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms.

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Materials Data on HoP2(HO2)5 by Materials Project

(HoP2H5O9)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one HoP2H5O9 framework. In the HoP2H5O9 framework, Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. There are two 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 1.51–1.62 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 1.51–1.62 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the second O site, O is bonded in a distorted water-like geometry to one Ho and two H atoms. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ho and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ho and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ho and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Ho and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

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Materials Data on Cd(PO5)2 by Materials Project

Cd(PO3)2(O2)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one Cd(PO3)2 framework. In the Cd(PO3)2 framework, Cd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Cd–O bond lengths. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cd and one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ta6Br12ClO15 by Materials Project

(TaO)6(O2)3ClO3(Br)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules, six hydrogen peroxide molecules, twelve oxotantalum molecules, and two ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one Cl1- atom. The O–O bond length is 1.31 Å. The O–Cl bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.33 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Cl1- is bonded in a distorted single-bond geometry to one O2- atom.

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Materials Data on V2CuP2O15 by Materials Project

V2CuP2O13O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one V2CuP2O13 framework. In the V2CuP2O13 framework, there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.40 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.59–1.93 Å. Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 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 VO5 trigonal bipyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent VO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. 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 bent 120 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the tenth 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 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 trigonal non-coplanar geometry to one V and two equivalent Cu atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom.

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Materials Data on SnAs2O9 by Materials Project

SnAs2O7O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SnAs2O7 sheets oriented in the (0, 0, 1) direction. In each SnAs2O7 sheet, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.63–1.93 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one As atom. In the fifth O site, O is bonded in a water-like geometry to one Sn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sn and two As atoms.

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