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DOE OSTI2020

Materials Data on CaCO3 by Materials Project

CaCO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four formaldehyde molecules and one CaO2 framework. In the CaO2 framework, Ca2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Ca–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.47 Å.

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Materials Data on ZnH8(CO2)4 by Materials Project

ZnH8(CO3)2(CO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and four ZnH8(CO3)2 clusters. In each ZnH8(CO3)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 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 trigonal planar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+1.50+ atom.

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Materials Data on Na2H6C4O7 by Materials Project

Na2C2H6O5(CO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight formaldehyde molecules and two Na2C2H6O5 sheets oriented in the (0, 0, 1) direction. In each Na2C2H6O5 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are three 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 0.99 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

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Materials Data on Sb3WC6O6F17 by Materials Project

WSbF6(CO)6Sb2F11 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two Sb2F11 clusters, and two WSbF6 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb+0.33- site, Sb+0.33- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sb–F bond distances ranging from 1.90–2.10 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+0.33- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In each WSbF6 cluster, W6+ is bonded in a single-bond geometry to one F1- atom. The W–F bond length is 2.14 Å. Sb+0.33- 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. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one W6+ and one Sb+0.33- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom.

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Materials Data on GeW2C10(BrO5)2 by Materials Project

(W)2(CO)10GeBr2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dibromogermane molecules, forty formaldehyde molecules, and eight tungsten molecules.

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Materials Data on Fe2C9(O4F)2 by Materials Project

(Fe(CO)3)2(CO)2CF2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two difluoromethane molecules, four formaldehyde molecules, and four Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ 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 single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two 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 two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ 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 single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two 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.

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Materials Data on Fe3PWC15BrO15 by Materials Project

WFe(CO)4Fe2C6O6BrP(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four phosphine molecules, four tungsten molecules, four Fe(CO)4 clusters, and four Fe2C6O6Br clusters. In each Fe(CO)4 cluster, Fe+2.67+ is bonded in a distorted see-saw-like geometry to four C+0.80+ atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.84 Å. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In each Fe2C6O6Br cluster, there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a distorted trigonal pyramidal geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.47 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a distorted see-saw-like geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.46 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Br1- is bonded in a 3-coordinate geometry to two Fe+2.67+ atoms.

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Materials Data on Bi2W3(CO)15 by Materials Project

(W)3(Bi)2(CO)15 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dibismuthene molecules, thirty formaldehyde molecules, and six tungsten molecules.

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Materials Data on BH5C4(N2O)2 by Materials Project

(B)6(CN)4(H5(C2N)2)2(CNH2)4(CHNO2)4(N2H)4(H(CO)2)2H2 crystallizes in the orthorhombic Pnn2 space group. The structure is zero-dimensional and consists of six boron molecules; four carbamic acid molecules; four diazene molecules; two formalin formaldehyde molecules; two hydrogen molecules; four hydrogen cyanide molecules; four methylamine molecules; and two n,n'-dimethylethylenediamine molecules.

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Materials Data on BiH3Ru3(CO)9 by Materials Project

(RuH)3Bi(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two bismuth molecules, eighteen formaldehyde molecules, and two RuH clusters. In each RuH cluster, there are three inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Ru–H bond length. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to two H1+ atoms. Both Ru–H bond lengths are 1.81 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to two H1+ atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Ru–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru+2.67+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru+2.67+ atoms.

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Materials Data on H3Ru3C10ClO9 by Materials Project

(RuH)3(CO)9CCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four chloromethane molecules, thirty-six formaldehyde molecules, and four RuH clusters. In each RuH cluster, there are two inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to two equivalent H1+ atoms. Both Ru–H bond lengths are 1.82 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in an L-shaped geometry to two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Ru–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms.

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Materials Data on Ru3C10I2O9 by Materials Project

RuC(RuC2O2I)2(CO)5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of twenty formaldehyde molecules; four RuC clusters; and two RuC2O2I sheets oriented in the (0, 0, 1) direction. In each RuC cluster, Ru4+ is bonded in a distorted single-bond geometry to one C+0.80+ atom. The Ru–C bond length is 1.77 Å. C+0.80+ is bonded in a single-bond geometry to one Ru4+ atom. In each RuC2O2I sheet, there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded in a 5-coordinate geometry to two I1- atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–I bond lengths. In the second Ru4+ site, Ru4+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ru–I bond lengths. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.82 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.61 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and two I1- atoms. There are one shorter (3.57 Å) and one longer (3.89 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.74–3.90 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two Ru4+ and four O2- atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Ru4+ and three O2- atoms.

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Materials Data on Ru4C12N2O13 by Materials Project

Ru4N2O(CO)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and four Ru4N2O clusters. In each Ru4N2O cluster, there are four inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.20 Å) Ru–N bond lengths. In the third Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.21 Å) Ru–N bond lengths. In the fourth Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ru2+ and one O2- atom. The N–O bond length is 1.21 Å. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ru2+ atoms. O2- is bonded in a single-bond geometry to one N3- atom.

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Materials Data on H4Ru3C9N2O9 by Materials Project

Ru2NH2RuNH2(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four azanide;ruthenium(1+) molecules, thirty-six formaldehyde molecules, and four Ru2NH2 clusters. In each Ru2NH2 cluster, there are two inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Ru–N bond length is 2.13 Å. The Ru–H bond length is 1.82 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Ru–N bond length is 2.13 Å. The Ru–H bond length is 1.84 Å. N3- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on H2Ru6C18SO20 by Materials Project

(Ru)2Ru4H2SO2(CO)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, and two Ru4H2SO2 clusters. In each Ru4H2SO2 cluster, there are four inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.49 Å. The Ru–O bond length is 2.17 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.51 Å. The Ru–O bond length is 2.15 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.48 Å. The Ru–O bond length is 2.17 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.52 Å. The Ru–O bond length is 2.15 Å. There are two 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 0.99 Å. S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom.

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Materials Data on H2Ru6(CO)17 by Materials Project

(Ru)2(Ru2H)2(CO)17 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-four formaldehyde molecules, four ruthenium molecules, and two Ru2H clusters. In each Ru2H cluster, there are four inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted single-bond geometry to one H1+ atom. The Ru–H bond length is 1.87 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted single-bond geometry to one H1+ atom. The Ru–H bond length is 1.85 Å. In the third Ru2+ site, Ru2+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Ru–H bond lengths are 1.97 Å. In the fourth Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two H1+ atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Ru–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to three Ru2+ atoms. In the second H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to three Ru2+ atoms.

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Materials Data on H2Ru4(CO)13 by Materials Project

RuRu3H2(CO)9(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four ruthenium molecules, and four Ru3H2(CO)9 clusters. In two of the Ru3H2(CO)9 clusters, there are three inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to three C+0.92+ and two H1+ atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Ru–C bond length. There is one shorter (1.77 Å) and one longer (1.78 Å) Ru–H bond length. In the second Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+0.92+ and one H1+ atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Ru–C bond length. The Ru–H bond length is 1.80 Å. In the third Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C+0.92+ and one H1+ atom. There is one shorter (1.90 Å) and two longer (1.92 Å) Ru–C bond length. The Ru–H bond length is 1.80 Å. There are nine inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ 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 single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ 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 bent 120 degrees geometry to two Ru3+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. There are nine 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 the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In two of the Ru3H2(CO)9 clusters, there are three inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to three C+0.92+ and two H1+ atoms. There are a spread of Ru–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.75 Å) and one longer (1.77 Å) Ru–H bond length. In the second Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+0.92+ and one H1+ atom. There are a spread of Ru–C bond distances ranging from 1.89–1.91 Å. The Ru–H bond length is 1.78 Å. In the third Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C+0.92+ and one H1+ atom. There is two shorter (1.91 Å) and one longer (1.93 Å) Ru–C bond length. The Ru–H bond length is 1.77 Å. There are nine inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ 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 single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ 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 bent 120 degrees geometry to two Ru3+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. There are nine 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 the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH6C4O7 by Materials Project

BaH6(CO2)3CO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two formaldehyde molecules and one BaH6(CO2)3 ribbon oriented in the (1, 0, 1) direction. In the BaH6(CO2)3 ribbon, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. In the fifth 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 sixth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗