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DOE OSTI2020

Materials Data on Cd3S3O20 by Materials Project

(CdSO4)3(O2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.23 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na5(AsO9)2 by Materials Project

Na5(AsO8)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na5(AsO8)2 framework. In the Na5(AsO8)2 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.37 Å) and two longer (2.60 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–3.00 Å. As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one As atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na and two O atoms. In the eighth O site, O is bonded in a distorted trigonal pyramidal geometry to two equivalent Na and two equivalent As atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.27 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Pt(NO2)2 by Materials Project

Pt(NO)2O2 is Cyanogen Chloride-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 four Pt(NO)2 clusters. In each Pt(NO)2 cluster, Pt6+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Pt–N bond lengths are 1.82 Å. N1+ is bonded in a distorted linear geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.18 Å. O2- is bonded in a single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BO2F3 by Materials Project

BF3O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boron trifluoride molecules and four hydrogen peroxide molecules.

36 MATERIALS SCIENCE↗
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Materials Data on VPO7 by Materials Project

VOPO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two VOPO4 ribbons oriented in the (0, 1, 0) direction. In each VOPO4 ribbon, V is bonded to five O atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–2.05 Å. P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.52 Å. There are five 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 distorted bent 120 degrees geometry to one V and one P atom. In the third O site, O is bonded in a distorted 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 150 degrees geometry to two equivalent V atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K2Mo3O13 by Materials Project

K2Mo3O11O2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one K2Mo3O11 framework. In the K2Mo3O11 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.93 Å. There are two 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 1.74–2.34 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 1.75–2.27 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent K atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaCuO6 by Materials Project

(BaCuO4)4(Ba2Cu2O9)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of seven hydrogen peroxide molecules; one Ba2Cu2O9 sheet oriented in the (0, 0, 1) direction; and one BaCuO4 sheet oriented in the (0, 0, 1) direction. In the Ba2Cu2O9 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.82 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.49 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.22 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.81 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.03 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.97 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. The O–O bond length is 1.38 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Cu atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the BaCuO4 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.25 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.92 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.83 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the ninth O site, O is bonded in a single-bond geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom.

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Materials Data on Mg(BO4)4 by Materials Project

Mg(B2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Mg(B2O7)2 framework. In the Mg(B2O7)2 framework, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.36 Å. There are four 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 1.34–1.46 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 1.30–1.47 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the fourth 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 1.29–1.47 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.48 Å) O–O bond length. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Mg, one B, and one O atom. The O–O bond length is 1.77 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.34 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.74 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent O atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent O atoms. In the eleventh O site, O is bonded in a linear geometry to one Mg and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.33 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaTi2SiO9 by Materials Project

(NaTi2SiO8)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaTi2SiO8 framework. In the NaTi2SiO8 framework, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.49 Å) and two longer (2.80 Å) Na–O bond lengths. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.35 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
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Materials Data on V2As3N2O17 by Materials Project

V2As3O13N2(O2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight hydrogen peroxide molecules, and two V2As3O13 clusters. In each V2As3O13 cluster, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.43 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.97 Å. In the second As5+ site, As5+ is bonded in a water-like geometry to two equivalent O2- atoms. Both As–O bond lengths are 1.72 Å. In the third As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.63–2.24 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+4.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrRe3S4O11 by Materials Project

SrRe3S4O9O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one SrRe3S4O9 framework. In the SrRe3S4O9 framework, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.95 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.40 Å. The Re–O bond length is 1.72 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.40 Å. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.40 Å. The Re–O bond length is 1.70 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the third S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.26 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.32 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.39 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Fe4(AsO7)3 by Materials Project

(Fe4As3O14)2(O2)7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one Fe4As3O14 framework. In the Fe4As3O14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 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 FeO4 tetrahedra. All As–O bond lengths are 1.71 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a bent 150 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 Fe 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 150 degrees geometry to one Fe and one As atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2AsO6 by Materials Project

(Zn2AsO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn2AsO5 framework. In the Zn2AsO5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.28 Å. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.07 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the fourth Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.84–1.97 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 a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Zn atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Zn and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one As atom.

36 MATERIALS SCIENCE↗
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Materials Data on NdIO9 by Materials Project

NdO7IO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one NdO7I sheet oriented in the (1, 0, 0) direction. In the NdO7I sheet, Nd is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–3.27 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Nd and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Nd and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. I is bonded in a trigonal bipyramidal geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlB2O5 by Materials Project

(Tl(BO2)2)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Tl(BO2)2 framework. In the Tl(BO2)2 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.07–2.78 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.74 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth 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 1.37–1.39 Å. There are eight 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 2-coordinate geometry to two Tl and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tl and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Tl and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Tl and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrO10 by Materials Project

SrO10 crystallizes in the tetragonal P4/mcc space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one SrO8 ribbon oriented in the (0, 0, 1) direction. In the SrO8 ribbon, Sr is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Sr–O bond lengths are 2.66 Å. O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Cl2O15 by Materials Project

Sb8O13Cl2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Sb8O13Cl2 framework. In the Sb8O13Cl2 framework, there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form corner-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 1.94–2.05 Å. In the second Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.95–2.55 Å. The Sb–Cl bond length is 3.09 Å. In the third Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.33 Å. In the fourth Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sb4+ and two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.43 Å) O–Cl bond lengths. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb4+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ and one Cl1- atom. The O–Cl bond length is 3.38 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sb4+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSe2NO13 by Materials Project

PrSe2O9NO2O2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four hydroxylamine, n-hydroxy- molecules; and two PrSe2O9 sheets oriented in the (0, 0, 1) direction. In each PrSe2O9 sheet, 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. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Pr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom.

36 MATERIALS SCIENCE↗