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DOE OSTI2020

Materials Data on RbHfC(OF)4 by Materials Project

RbHfC(OF2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one RbHfC(OF2)2 framework. In the RbHfC(OF2)2 framework, Rb is bonded in a 6-coordinate geometry to two O and four F atoms. There are one shorter (3.13 Å) and one longer (3.29 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.79–3.40 Å. Hf is bonded to two O and five F atoms to form distorted edge-sharing HfO2F5 pentagonal bipyramids. Both Hf–O bond lengths are 2.29 Å. There are a spread of Hf–F bond distances ranging from 1.97–2.24 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one Hf, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Hf, and one C atom. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Hf atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Hf atom. In the third F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeINO10 by Materials Project

(NTeO7I)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and two NTeO7I clusters. In each NTeO7I cluster, N is bonded in a water-like geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.72 Å) N–O bond length. Te is bonded in a tetrahedral geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.80–1.95 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a single-bond geometry to one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Te and one I atom. The O–I bond length is 2.05 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one N and one Te atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the seventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. I is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRe3Se4O11 by Materials Project

(SrRe3(Se2O5)2)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one SrRe3(Se2O5)2 sheet oriented in the (0, 1, 0) direction. In the SrRe3(Se2O5)2 sheet, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.47–2.50 Å. The Re–O bond length is 1.71 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.54 Å. The Re–O bond length is 1.70 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the second Se site, Se is bonded in a 3-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 2.93 Å. In the third Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the fourth Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and one Se atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.37 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two O2- atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Re+6.67+, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH10S8N8ClO6 by Materials Project

(AgH8(NS)8)2(H2O)2O2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules, four water molecules, four AgH8(NS)8 clusters, and four ClO4 clusters. In each AgH8(NS)8 cluster, Ag3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ag–S bond distances ranging from 2.76–3.28 Å. There are eight inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the second N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the third N2+ site, N2+ is bonded in a trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the fourth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.67 Å) and one longer (1.68 Å) N–S bond length. In the fifth N2+ site, N2+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.69 Å) N–S bond length. In the sixth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.67 Å) and one longer (1.70 Å) N–S bond length. In the seventh N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.04 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the eighth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) N–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.37 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ag3+ and two N2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one Ag3+ and two N2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag3+, two N2+, and one H1+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(N3O7)2 by Materials Project

Be(NO2)3Be(NO2)4(NO2)5(O2)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules, five nitrous acid molecules, one Be(NO2)3 cluster, and one Be(NO2)4 cluster. In the Be(NO2)3 cluster, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.54–1.61 Å. There are three inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) N–O bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.37 Å) N–O bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.31 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the Be(NO2)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.57–1.71 Å. There are four inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a water-like geometry to two O2- atoms. Both N–O bond lengths are 1.29 Å. In the second N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.28 Å) N–O bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.35 Å) N–O bond length. In the fourth N+4.33+ site, N+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.18 Å) and one longer (2.04 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two N+4.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Be2+ and one N+4.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one N+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NO5)2 by Materials Project

Sr(NO4)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two Sr(NO4)2 sheets oriented in the (0, 1, 0) direction. In each Sr(NO4)2 sheet, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.13 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO5 by Materials Project

(ZnSeO4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one ZnSeO4 framework. In the ZnSeO4 framework, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent SeO4 tetrahedra and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.63–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH6(OF)3 by Materials Project

VOF3(H2)3O2 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules, one hydrogen peroxide molecule, and one VOF3 cluster. In the VOF3 cluster, V3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The V–O bond length is 1.60 Å. All V–F bond lengths are 1.76 Å. O2- is bonded in a single-bond geometry to one V3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BrO2)3 by Materials Project

PrO4Br3O2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two PrO4Br3 ribbons oriented in the (1, 0, 0) direction. In each PrO4Br3 ribbon, Pr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.24 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3S3O20 by Materials Project

(CdSO4)3(O2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are six inequivalent Cd sites. In the first Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.21 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 trigonal pyramids that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.17–2.22 Å. In the third 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. In the fourth 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. In the fifth 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 2.19–2.22 Å. In the sixth 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 2.19–2.23 Å. There are six inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four 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 four CdO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twenty-four 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 bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-first O site, O is bonded in a distorted linear geometry to one Cd and one S atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBiBr5O8 by Materials Project

(SrO7Br2)2(Bi)2O2(Br)6 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydrobromic acid molecules, two hydrogen peroxide molecules, and two SrO7Br2 clusters. In each SrO7Br2 cluster, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Br+2.60+ atoms. Both O–Br bond lengths are 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth 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. Br+2.60+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSiO3 by Materials Project

MgSiO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two MgSiO2 ribbons oriented in the (0, 0, 1) direction. In each MgSiO2 ribbon, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.35 Å. In the second Mg2+ site, Mg2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.99 Å. Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Mo2O7)2 by Materials Project

Na(MoO3)4O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na(MoO3)4 framework. In the Na(MoO3)4 framework, Na is bonded in a distorted square co-planar geometry to four O atoms. All Na–O bond lengths are 2.42 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five equivalent MoO5 trigonal bipyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–69°. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Mo atoms. In the second O site, O is bonded in a linear geometry to two Mo atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Mo atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UC4SNClO8 by Materials Project

UO2SO4CC2NCClO2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two hydrogen peroxide molecules; two methane molecules; and one UO2SO4 ribbon oriented in the (0, 1, 0) direction. In the UO2SO4 ribbon, U6+ is bonded to five O2- atoms to form distorted UO5 square pyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.29 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSn(ClO)6 by Materials Project

NiSn(OCl3)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one NiSn(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the NiSn(OCl3)2 ribbon, Ni is bonded in a square co-planar geometry to two equivalent O and two equivalent Cl atoms. Both Ni–O bond lengths are 1.97 Å. Both Ni–Cl bond lengths are 2.35 Å. Sn is bonded in an octahedral geometry to two equivalent O and four Cl atoms. Both Sn–O bond lengths are 2.18 Å. There are two shorter (2.38 Å) and two longer (2.54 Å) Sn–Cl bond lengths. O is bonded in a trigonal planar geometry to one Ni, one Sn, and one Cl atom. The O–Cl bond length is 1.69 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to one Ni and one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(IO8)2 by Materials Project

Mg(O6I)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two Mg(O6I)2 clusters. In each Mg(O6I)2 cluster, Mg is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.89 Å) and two longer (2.30 Å) Mg–O bond lengths. There are six 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 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. I is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdC3O11 by Materials Project

(NdC3O8)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six hydrogen peroxide molecules and two NdC3O8 clusters. In each NdC3O8 cluster, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.17–2.71 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–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 Nd and one C atom. In the second O site, O is bonded in a single-bond geometry to one Nd atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nd and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the eighth O site, O is bonded in a single-bond geometry to one Nd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCoO3 by Materials Project

LaCoO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four lantano molecules; and two CoO ribbons oriented in the (0, 0, 1) direction. In each CoO ribbon, Co3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.75 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗