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DOE OSTI2020

Materials Data on H3Ru3Rh(CO)12 by Materials Project

Rh(RuH(CO)3)3(CO)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules, two rhodium molecules, and two RuH(CO)3 clusters. In each RuH(CO)3 cluster, there are three inequivalent Ru+3.33+ sites. In the first Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Ru–C bond length. There is one shorter (1.79 Å) and one longer (1.83 Å) Ru–H bond length. In the second Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. All Ru–C bond lengths are 1.91 Å. Both Ru–H bond lengths are 1.80 Å. In the third Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. All Ru–C bond lengths are 1.91 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Ru–H bond length. There are nine inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom.

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Materials Data on CoHRu3(CO)13 by Materials Project

RuRu2HCo(CO)4(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, four Co(CO)4 clusters, and four Ru2H clusters. In each Co(CO)4 cluster, Co2+ is bonded in a distorted trigonal pyramidal geometry to four C+0.92+ atoms. There are a spread of Co–C bond distances ranging from 1.75–1.89 Å. There are four inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+0.92+ site, C+0.92+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In each Ru2H cluster, Ru+3.67+ is bonded in a 1-coordinate geometry to one H1+ atom. The Ru–H bond length is 1.80 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent Ru+3.67+ atoms.

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Materials Data on CoHRu(CO)6 by Materials Project

RuCoH(CO)2(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and four RuCoH(CO)2 clusters. In each RuCoH(CO)2 cluster, there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one H1+ atom. The Ru–H bond length is 1.79 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Ru–H bond length. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted T-shaped geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.77 Å) Co–C bond length. The Co–H bond length is 1.71 Å. In the second Co1+ site, Co1+ is bonded in a 3-coordinate geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.78 Å) Co–C bond length. The Co–H bond length is 1.75 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru2+ atoms. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Ru2+ and two Co1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

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Materials Data on H2RuC3(ClO2)2 by Materials Project

RuH2OCl2(CO)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules and four ruthenium(ii) chloride hydrate molecules.

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Materials Data on K2H2OsCCl5O2 by Materials Project

K4Os2CH4O3Cl10CO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four formaldehyde molecules and one K4Os2CH4O3Cl10 framework. In the K4Os2CH4O3Cl10 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.64 Å) and one longer (2.82 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.08–3.37 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.79 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.85 Å. There are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.49 Å. In the second Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.52 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Os1+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Os1+ atom.

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Materials Data on ReC3O4F by Materials Project

(ReF)2(CO)6O2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules; twenty-four formaldehyde molecules; and two ReF clusters. In each ReF cluster, Re5+ is bonded in a 6-coordinate geometry to three equivalent F1- atoms. There are a spread of Re–F bond distances ranging from 2.24–2.27 Å. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Re5+ atoms.

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Materials Data on CO by Materials Project

CO is alpha carbon monoxide-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.14 Å. O2- is bonded in a single-bond geometry to one C2+ atom.

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Materials Data on NiH44C12N8(ClO5)2 by Materials Project

Ni(H5O3)2(C5N4H12)2(CO)2(H2)2(H2O)2(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5,7-tetraazabicyclo[3.3.1]nonane molecules; two formaldehyde molecules; two hydrochloric acid molecules; two hydrogen molecules; two water molecules; and one Ni(H5O3)2 cluster. In the Ni(H5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.32 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one H1+ atom.

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Materials Data on FeHg2C6S2(NO2)2 by Materials Project

Fe(Hg(NCS))2(CO)4 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight ferrum molecules; thirty-two formaldehyde molecules; and four Hg(NCS) ribbons oriented in the (0, 0, 1) direction. In each Hg(NCS) ribbon, Hg2+ is bonded in an L-shaped geometry to one N3- and one S2- atom. The Hg–N bond length is 2.90 Å. The Hg–S bond length is 2.61 Å. C+1.83+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C+1.83+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C+1.83+ atom.

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Materials Data on CuC4S4(NO6)2 by Materials Project

CuS4(NO4)2(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and one CuS4(NO4)2 cluster. In the CuS4(NO4)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.86 Å) and two longer (2.60 Å) Cu–O bond lengths. N3+ is bonded in a bent 150 degrees geometry to two S atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in a water-like geometry to one N3+ and one O2- atom. The S–O bond length is 1.47 Å. In the second S site, S is bonded in a bent 120 degrees geometry to one N3+ and one O2- atom. The S–O bond length is 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.35 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom.

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Materials Data on PtC2S2(O4F)2 by Materials Project

PtS2(O3F)2(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and four PtS2(O3F)2 clusters. In each PtS2(O3F)2 cluster, Pt6+ is bonded in a distorted L-shaped geometry to two O2- atoms. Both Pt–O bond lengths are 2.04 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.53 Å) S–O bond length. The S–F bond length is 1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to 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 120 degrees geometry to one Pt6+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.

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Materials Data on H8C3N2O by Materials Project

(CNH4)2CO crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and sixteen methylamine molecules.

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Materials Data on C3OF2 by Materials Project

CO(CF)2 is alpha oxygen-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoromethane molecules and four formaldehyde molecules.

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Materials Data on CS4N4ClO2 by Materials Project

CON4S4OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four N4S4OCl clusters. In each N4S4OCl cluster, there are four inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. In the fourth N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+2.50+, one O2-, and one Cl1- atom. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one S2- atom.

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Materials Data on Sb2IrC3O3F13 by Materials Project

IrSb2F13(CO)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules and two IrSb2F13 clusters. In each IrSb2F13 cluster, Ir5+ is bonded in a T-shaped geometry to three F1- atoms. There are a spread of Ir–F bond distances ranging from 1.95–2.10 Å. There are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. In the second Sb1+ site, Sb1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.08 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ir5+ and one Sb1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ir5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ir5+ and one Sb1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom.

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Materials Data on C2SeNClO2 by Materials Project

CNCOSeOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four hydrogen cyanide molecules, and four SeOCl clusters. In each SeOCl cluster, Se2- is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.65 Å. The Se–Cl bond length is 2.24 Å. O2- is bonded in a single-bond geometry to one Se2- atom. Cl1- is bonded in a single-bond geometry to one Se2- atom.

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Materials Data on CS2N2O by Materials Project

CO(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and eight formaldehyde molecules.

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Materials Data on ZnC5O8 by Materials Project

Zn(CO2)3(CO)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and eight Zn(CO2)3 clusters. In each Zn(CO2)3 cluster, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.70 Å. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C+2.80+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom.

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