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DOE OSTI2020

Materials Data on Fe6Ge2(CO)23 by Materials Project

(Fe(CO)4)4(Fe(CO)3)2(Ge)2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, four germanium molecules, four Fe(CO)3 clusters, and eight Fe(CO)4 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is two shorter (1.78 Å) and one longer (1.81 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ 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+0.87+ site, C+0.87+ 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 third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is two shorter (1.78 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ 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+0.87+ site, C+0.87+ 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 third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.82 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ 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 third C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ 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 fourth C+0.87+ site, C+0.87+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru(CO)4 by Materials Project

Ru(CO)4 crystallizes in the orthorhombic Ibam space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and four ruthenium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcC4IO4 by Materials Project

TcI(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 TcI clusters. In each TcI cluster, there are two inequivalent Tc1+ sites. In the first Tc1+ site, Tc1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Tc–I bond lengths. In the second Tc1+ site, Tc1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Tc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Tc1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Tc1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PRu4C15O14F3 by Materials Project

(Ru)4P(CO)14CF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four fluoroform molecules, fifty-six formaldehyde molecules, four phosphine molecules, and sixteen ruthenium molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Ir3(CO)8 by Materials Project

(Ir)3(CO)8 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixty-four formaldehyde molecules and twenty-four iridium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CO by Materials Project

CO is alpha carbon monoxide-like structured and crystallizes in the orthorhombic Pnma 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 1.22 Å. O2- is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Ru3C8SO8 by Materials Project

Ru3H2S(CO)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and two Ru3H2S clusters. In each Ru3H2S cluster, there are nine inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.73 Å) and one longer (1.81 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.46 Å) Ru–S bond lengths. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.88 Å. The Ru–S bond length is 2.34 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.83 Å. The Ru–S bond length is 2.38 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.42 Å) Ru–S bond lengths. In the fifth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.89 Å. The Ru–S bond length is 2.36 Å. In the sixth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.83 Å. The Ru–S bond length is 2.38 Å. In the seventh Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.85 Å. The Ru–S bond length is 2.34 Å. In the eighth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.84 Å. The Ru–S bond length is 2.39 Å. In the ninth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.80 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.44 Å) Ru–S bond lengths. There are six 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 water-like geometry to two Ru+2.67+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the fourth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the sixth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(CO)2 by Materials Project

H(CO)2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of eight methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.35 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(CO)2 by Materials Project

H(CO)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2C9S3O8 by Materials Project

Re2CS3(CO)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and one Re2CS3 cluster. In the Re2CS3 cluster, there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Re–S bond lengths. In the second Re5+ site, Re5+ is bonded in a 2-coordinate geometry to two S2- atoms. Both Re–S bond lengths are 2.53 Å. C+1.33+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.69 Å) and one longer (1.76 Å) C–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Re5+ and one C+1.33+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Re5+ and one C+1.33+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Re5+ and one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru3C10(NO6)2 by Materials Project

Ru(RuON)2(CO)10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty formaldehyde molecules, four ruthenium molecules, and four RuON clusters. In each RuON cluster, there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 2-coordinate geometry to two N3- atoms. Both Ru–N bond lengths are 2.08 Å. In the second Ru2+ site, Ru2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Ru–N bond lengths. 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 distorted trigonal planar geometry to two Ru2+ and one O2- atom. The N–O bond length is 1.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2RhC4Cl7O4 by Materials Project

RhAl2Cl7(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules, two rhodium molecules, and two Al2Cl7 clusters. In each Al2Cl7 cluster, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form corner-sharing AlCl4 tetrahedra. There are a spread of Al–Cl bond distances ranging from 2.12–2.30 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form corner-sharing AlCl4 tetrahedra. There are a spread of Al–Cl bond distances ranging from 2.13–2.26 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PWC5Br3O5 by Materials Project

W(CO)5PBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four phosphorus tribromide molecules, and four tungsten molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Fe2Os(CO)12 by Materials Project

Os(Fe(CO)3)2(CO)6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules, four osmium molecules, and eight 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 are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a 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 linear geometry to one Fe3+ 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 Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three 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 six of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three 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 linear geometry to one Fe3+ 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 Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Te2MoC14(SO7)2 by Materials Project

MoFe4C13Te2S2O13CO crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four formaldehyde molecules and one MoFe4C13Te2S2O13 framework. In the MoFe4C13Te2S2O13 framework, Mo6+ is bonded in a 2-coordinate geometry to two Te2- and two S2- atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) Mo–Te bond lengths. There are one shorter (2.44 Å) and one longer (2.45 Å) Mo–S bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.58 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.59 Å. The Fe–S bond length is 2.28 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to three C+1.29+, two Te2-, and one S2- atom. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are one shorter (2.61 Å) and one longer (2.93 Å) Fe–Te bond lengths. The Fe–S bond length is 2.29 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.58 Å. The Fe–S bond length is 2.25 Å. There are thirteen inequivalent C+1.29+ sites. In the first C+1.29+ site, C+1.29+ 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+1.29+ site, C+1.29+ 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 third C+1.29+ site, C+1.29+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.29+ site, C+1.29+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.29+ site, C+1.29+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.29+ site, C+1.29+ 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 seventh C+1.29+ site, C+1.29+ 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 eighth C+1.29+ site, C+1.29+ 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 ninth C+1.29+ site, C+1.29+ 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 tenth C+1.29+ site, C+1.29+ 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 eleventh C+1.29+ site, C+1.29+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+1.29+ site, C+1.29+ 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 thirteenth C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The Te–O bond length is 3.52 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo6+, three Fe3+, and two O2- atoms. There are one shorter (3.48 Å) and one longer (3.60 Å) Te–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The S–O bond length is 3.43 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The S–O bond length is 3.26 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3MoC11SeS3O11 by Materials Project

MoFe3C9Se(SO3)3(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and two MoFe3C9Se(SO3)3 clusters. In each MoFe3C9Se(SO3)3 cluster, Mo2+ is bonded in a 4-coordinate geometry to one Se2- and three S2- atoms. The Mo–Se bond length is 2.62 Å. There are a spread of Mo–S bond distances ranging from 2.45–2.50 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to three C+1.82+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to three C+1.82+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. There are one shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a distorted square pyramidal geometry to three C+1.82+, one Se2-, and one S2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Se bond length is 2.38 Å. The Fe–S bond length is 2.28 Å. There are nine inequivalent C+1.82+ sites. In the first C+1.82+ site, C+1.82+ 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+1.82+ site, C+1.82+ 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 third C+1.82+ site, C+1.82+ 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 fourth C+1.82+ site, C+1.82+ 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+1.82+ site, C+1.82+ 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 sixth C+1.82+ site, C+1.82+ 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 seventh C+1.82+ site, C+1.82+ 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 eighth C+1.82+ site, C+1.82+ 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 ninth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 1-coordinate geometry to one Mo2+, one Fe+2.67+, and one S2- atom. The Se–S bond length is 2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo2+ and two Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Mo2+ and two Fe+2.67+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo2+, one Fe+2.67+, one Se2-, and one O2- atom. The S–O bond length is 3.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3C14NO16 by Materials Project

Re3NO2(CO)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six formaldehyde molecules and four Re3NO2 clusters. In each Re3NO2 cluster, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one O2- atom. The Re–O bond length is 2.21 Å. In the second Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one O2- atom. The Re–O bond length is 2.20 Å. In the third Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one N3- atom. The Re–N bond length is 2.18 Å. N3- is bonded in a trigonal planar geometry to one Re+3.67+ and two O2- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.67+ and one N3- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.67+ and one N3- atom.

36 MATERIALS SCIENCE↗