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DOE OSTI2020

Materials Data on CaB3O8 by Materials Project

(CaB3O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaB3O7 framework. In the CaB3O7 framework, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent CaO7 hexagonal pyramids, corners with five BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. There are three 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 1.36–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent CaO7 hexagonal pyramids and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.

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Materials Data on P4Pb2O15 by Materials Project

Pb2P4O13O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Pb2P4O13 sheet oriented in the (0, 1, 0) direction. In the Pb2P4O13 sheet, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.84 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 1.99–2.27 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 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 1.49–1.63 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 1.49–1.61 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the third O site, O is bonded in a linear geometry to two Pb 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 bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Pb and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Pb and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom.

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Materials Data on Mo3Cl4O9 by Materials Project

Mo3O3Cl4(O2)3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of eighteen hydrogen peroxide molecules and three Mo3O3Cl4 sheets oriented in the (0, 0, 1) direction. In each Mo3O3Cl4 sheet, Mo is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing MoCl3O2 trigonal bipyramids. There is one shorter (1.78 Å) and one longer (2.21 Å) Mo–O bond length. There are two shorter (2.47 Å) and one longer (2.56 Å) Mo–Cl bond lengths. O is bonded in a water-like geometry to two equivalent Mo atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Mo atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mo atoms.

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Materials Data on Cd(NO5)2 by Materials Project

Cd(NO3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen hydrogen peroxide molecules and eight Cd(NO3)2 clusters. In each Cd(NO3)2 cluster, Cd is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Cd–O bond lengths. 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. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the third O site, O is bonded in an L-shaped geometry to one Cd and one N atom.

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Materials Data on SrU2Cr2O22 by Materials Project

(SrU2Cr2O15)2(O2)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one SrU2Cr2O15 framework. In the SrU2Cr2O15 framework, Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.92 Å) Cr–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, one U, and one Cr atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cr 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 1.31 Å. In the fifth O site, O is bonded in a distorted linear geometry to one Sr and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sr and one U 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 water-like geometry to two equivalent U atoms. In the tenth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom.

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Materials Data on Cu(CO4)2 by Materials Project

CuO2(CO2)2O2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four carbon dioxide molecules; two hydrogen peroxide molecules; and two CuO2 ribbons oriented in the (1, 0, 0) direction. In each CuO2 ribbon, Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.82 Å. O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.39 Å.

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Materials Data on ZnMoO6 by Materials Project

ZnMoO4O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one ZnMoO4 sheet oriented in the (1, 0, 0) direction. In the ZnMoO4 sheet, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. There are two 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 1.94–2.04 Å. In the second 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 1.94–2.05 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Mo and two Zn atoms. In the fifth O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Mo and two Zn atoms.

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Materials Data on Tb(NO5)3 by Materials Project

TbN3O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two TbN3O11 clusters. In each TbN3O11 cluster, Tb is bonded in a distorted hexagonal pyramidal geometry to seven O atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.79 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 is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the second 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 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 1.21–1.32 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the second O site, O is bonded in an L-shaped geometry to one Tb 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 Tb and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the seventh O site, O is bonded in an L-shaped geometry to one Tb 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 water-like geometry to one Tb and one N atom. In the tenth O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom.

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Materials Data on Pb(CO3)2 by Materials Project

Pb(CO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one PbC2O4 framework. In the PbC2O4 framework, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.48 Å) and two longer (2.84 Å) Pb–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one C4+ atom.

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Materials Data on Th(NO4)4 by Materials Project

Th(N2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Th(N2O7)2 clusters. In each Th(N2O7)2 cluster, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.44–3.09 Å. There are four 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 are a spread of N–O bond distances ranging from 1.21–1.31 Å. 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 1.21–1.31 Å. In the fourth 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. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Th 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 water-like geometry to one Th and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom.

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Materials Data on BrO4 by Materials Project

BrO4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, four hydrogen peroxide molecules, two hypobromous acid molecules, and two trioxidane molecules.

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Materials Data on ZnSO11 by Materials Project

(ZnO3)2(SO3)2(O2)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four sulfur trioxide molecules, four trioxidane molecules, and four zinc trihydroxide molecules.

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Materials Data on SbH5(O2F3)2 by Materials Project

H2(H3O2)2(H2O2)6(SbF4)4(F2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, one hydrogen molecule, two hydrogen peroxide molecules, two water molecules, one H3O2 cluster, and two SbF4 clusters. In the H3O2 cluster, there are three 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 1.61 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.63 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) H–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to two H atoms. In each SbF4 cluster, Sb is bonded in a 2-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.77–2.30 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom.

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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.

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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.

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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.

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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↗