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DOE OSTI2020

Materials Data on Ce2(N2O9)3 by Materials Project

Ce2O(NO3)6(O2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ce2O(NO3)6 clusters. In each Ce2O(NO3)6 cluster, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.05–2.47 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Ce atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom.

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Materials Data on K2Zn4P4O21 by Materials Project

(KZn2(PO5)2)4O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one KZn2(PO5)2 framework. In the KZn2(PO5)2 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.24 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.88–3.32 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.06 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.00 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 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 three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Zn and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zn, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one K and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventeenth 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 eighteenth O site, O is bonded in a single-bond geometry to one K and one Zn atom. In the nineteenth O site, O is bonded in a water-like geometry to one K and one O atom. In the twentieth O site, O is bonded in a water-like geometry to two K atoms.

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Materials Data on TeO3 by Materials Project

TeO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two TeO ribbons oriented in the (0, 0, 1) direction. In each TeO ribbon, Te6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Te–O bond lengths are 2.12 Å. O2- is bonded in an L-shaped geometry to two equivalent Te6+ atoms.

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Materials Data on BiN3O14 by Materials Project

(BiN3O11)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and one BiN3O11 cluster. In the BiN3O11 cluster, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are eleven inequivalent O sites. In the first 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 second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one Bi and one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Bi and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na2B4O11 by Materials Project

(NaB2O5)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaB2O5 framework. In the NaB2O5 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.59 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. There are four 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 to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third 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 1.45–1.49 Å. 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 1.36–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Na and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one B atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one B atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErSe2NO11 by Materials Project

ErNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ErNSe2O9 sheet oriented in the (0, 0, 1) direction. In the ErNSe2O9 sheet, Er is bonded to six O atoms to form ErO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.29 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.55 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Se–O bond distances ranging from 1.67–2.01 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom.

36 MATERIALS SCIENCE↗
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Materials Data on PPtN5ClO6 by Materials Project

PtNPO3N2ON2ClO2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules; two hydroxylamine, o-amino- molecules; two phosphonic acid molecules; two N2Cl clusters; and two PtN clusters. In each N2Cl cluster, N+0.60+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.60+ atoms. In each PtN cluster, Pt5+ is bonded in a distorted single-bond geometry to one N+0.60+ atom. The Pt–N bond length is 1.75 Å. N+0.60+ is bonded in a distorted single-bond geometry to one Pt5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn3(PO6)2 by Materials Project

Zn3(PO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn3(PO5)2 framework. In the Zn3(PO5)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

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Materials Data on UP2O13 by Materials Project

(U(PO5)2)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four water molecules; and two U(PO5)2 ribbons oriented in the (1, 0, 1) direction. In each U(PO5)2 ribbon, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 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 two equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on CaCd2(ClO)6 by Materials Project

CaCd2(O2Cl3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaCd2(O2Cl3)2 framework. In the CaCd2(O2Cl3)2 framework, Ca is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of Ca–O bond distances ranging from 2.61–2.77 Å. There are a spread of Ca–Cl bond distances ranging from 2.57–2.71 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.97 Å. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one Cd atom. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to one Ca and one Cd atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ca and two Cd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sn(ClO)2 by Materials Project

SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one SnCl2 sheet oriented in the (1, 0, 0) direction. In the SnCl2 sheet, Sn is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.62–2.97 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaTeS4O9 by Materials Project

(BaTe(SO3)2)2(S)4(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of six hydrogen peroxide molecules; eight hydrogen sulfide molecules; and two BaTe(SO3)2 ribbons oriented in the (0, 1, 0) direction. In each BaTe(SO3)2 ribbon, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.20 Å. Te4+ is bonded in a distorted single-bond geometry to one O2- atom. The Te–O bond length is 2.87 Å. There are two inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one S3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one S3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrO10 by Materials Project

SrO10 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule and one SrO8 ribbon oriented in the (1, 0, 0) direction. In the SrO8 ribbon, Sr is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba(PO4)2 by Materials Project

Ba3(P3O11)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ba3(P3O11)2 framework. In the Ba3(P3O11)2 framework, there are three 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 2.60–3.24 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.15 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 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 1.49–1.63 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 1.49–1.66 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth 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 1.49–1.62 Å. In the sixth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. 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 bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to two Ba and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on Co2N15O11 by Materials Project

(CoN2O3)2(N2)5NO3O2 crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of four ammonia molecules, two hydrogen peroxide molecules, two nitric acid molecules, eight nitrogen molecules, and four CoN2O3 clusters. In each CoN2O3 cluster, Co+2.50+ is bonded in a distorted water-like geometry to one N+1.13+ and one O2- atom. The Co–N bond length is 1.83 Å. The Co–O bond length is 1.92 Å. There are two inequivalent N+1.13+ sites. In the first N+1.13+ site, N+1.13+ is bonded in a linear geometry to one Co+2.50+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.13+ site, N+1.13+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one N+1.13+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn(PO5)2 by Materials Project

Zn(PO3)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Zn(PO3)2 sheet oriented in the (1, 0, 0) direction. In the Zn(PO3)2 sheet, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Zn–O bond lengths. P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are three 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 bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

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DOE OSTI2020

Materials Data on Al2Fe(PO8)2 by Materials Project

FeAl2(PO7)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one FeAl2(PO7)2 framework. In the FeAl2(PO7)2 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (2.07 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two AlO6 octahedra, and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.82–1.90 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.84–2.02 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 FeO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two AlO6 octahedra, and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Al, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two Al atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.40 Å) O–O bond length. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH6SO10 by Materials Project

(VH5SO8)2H2O2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule; two water molecules; and one VH5SO8 sheet oriented in the (0, 1, 0) direction. In the VH5SO8 sheet, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.60–2.27 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two H and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one V and one H atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one V and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗