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DOE OSTI2020

Materials Data on Sb2Te3WC4(OF3)4 by Materials Project

WCSb2Te3OF12(CO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve formaldehyde molecules and one WCSb2Te3OF12 framework. In the WCSb2Te3OF12 framework, W4+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are two shorter (2.87 Å) and one longer (2.89 Å) W–Te bond lengths. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one W4+, two equivalent Te2-, and three F1- atoms. Both Te–Te bond lengths are 2.78 Å. There are one shorter (2.88 Å) and two longer (3.23 Å) Te–F bond lengths. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one W4+, two Te2-, one O2-, and four F1- atoms. The Te–Te bond length is 2.78 Å. The Te–O bond length is 3.84 Å. There are a spread of Te–F bond distances ranging from 3.10–3.59 Å. O2- is bonded in a single-bond geometry to one C4+ and two equivalent Te2- atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and two equivalent Te2- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

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Materials Data on MnC5O8 by Materials Project

MnCO4(CO)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and eight MnCO4 clusters. In each MnCO4 cluster, Mn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.58–1.83 Å. C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.

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Materials Data on MnCO3 by Materials Project

MnCO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four formaldehyde molecules and two MnO2 ribbons oriented in the (0, 0, 1) direction. In each MnO2 ribbon, Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.91 Å. O2- is bonded in a water-like geometry to two equivalent Mn2+ atoms.

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Materials Data on NbC4N3O13 by Materials Project

(NbCO7)2(N2)3(CO2)4(CO)2O2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight carbon dioxide molecules, four formaldehyde molecules, two hydrogen peroxide molecules, and four NbCO7 clusters. In each NbCO7 cluster, Nb5+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.31 Å. C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.40 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KH4C6O3F5 by Materials Project

KC4H4(OF2)2COCF crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four fluoromethane molecules; four formaldehyde molecules; and two KC4H4(OF2)2 ribbons oriented in the (0, 0, 1) direction. In each KC4H4(OF2)2 ribbon, K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) K–O bond lengths. There are two shorter (2.97 Å) and two longer (3.25 Å) K–F bond lengths. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.36 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.36 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. O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C1+ atom.

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Materials Data on Ni(CO)6 by Materials Project

Ni(C)2(CO)4O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four hydrogen peroxide molecules, eight methane molecules, and four nickel molecules.

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Materials Data on AsC3OF6 by Materials Project

(C)2OC3CO(AsF6)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 2-oxabicyclo[1.1.0]butane molecules, two ethane molecules, two formaldehyde molecules, and four AsF6 clusters. In two of the AsF6 clusters, As3- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.80 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In two of the AsF6 clusters, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.

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Materials Data on H24AuC16S2N3O4 by Materials Project

AuC11N2H12S2O3N(CH3)4CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two tetramethylammonium molecules, and two AuC11N2H12S2O3 clusters. In each AuC11N2H12S2O3 cluster, Au1- is bonded in a linear geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Au–S bond lengths. There are eleven inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted T-shaped geometry to two C+0.12- and one S2- atom. There is one shorter (1.43 Å) and one longer (1.48 Å) C–C bond length. The C–S bond length is 1.70 Å. In the second C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one N3- atom. The C–N bond length is 1.33 Å. In the third C+0.12- site, C+0.12- is bonded in a distorted T-shaped geometry to two C+0.12- and one S2- atom. There is one shorter (1.43 Å) and one longer (1.48 Å) C–C bond length. The C–S bond length is 1.70 Å. In the fourth C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to two C+0.12- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.33 Å. In the fifth C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one O2- atom. The C–O bond length is 1.24 Å. In the sixth C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one O2- atom. The C–O bond length is 1.24 Å. In the seventh C+0.12- site, C+0.12- is bonded in a distorted single-bond geometry to one C+0.12- and one O2- atom. The C–O bond length is 1.24 Å. In the eighth C+0.12- site, C+0.12- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C+0.12- site, C+0.12- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the tenth C+0.12- site, C+0.12- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eleventh C+0.12- site, C+0.12- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.12- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.12- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.12- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Au1- and one C+0.12- atom. In the second S2- site, S2- is bonded in a water-like geometry to one Au1- and one C+0.12- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.12- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.12- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.12- atom.

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Materials Data on PdCNCl2O by Materials Project

PdCl2CNO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four amine-formaldehyde molecules and four palladium(ii) chloride molecules.

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Materials Data on CIN2O7 by Materials Project

N2COIO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four formaldehyde molecules, and four IO6 clusters. In each IO6 cluster, there are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.89 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.92 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.91 Å. I5+ is bonded in an octahedral geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ru3C9Se2O9 by Materials Project

Ru3Se2(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eighteen formaldehyde molecules and two Ru3Se2 clusters. In each Ru3Se2 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 two Se2- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Ru–Se bond lengths. In the second Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to two Se2- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Ru–Se bond lengths. In the third Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Ru–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ru+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ru+3.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmH4(C3O4)2 by Materials Project

SmC5H4O7CO crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four formaldehyde molecules and two SmC5H4O7 ribbons oriented in the (0, 0, 1) direction. In each SmC5H4O7 ribbon, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.86 Å. There are five 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 1.28 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 1.27 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 1.25 Å. In the fourth 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 fifth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 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 1.00 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on FeP2CO8 by Materials Project

(Fe2CP4O14)2(CO)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two formaldehyde molecules; one water water molecule; and one Fe2CP4O14 sheet oriented in the (0, 1, 0) direction. In the Fe2CP4O14 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.53 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.41 Å. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

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Materials Data on InRe4C14I3O14 by Materials Project

InRe2I(ReI)2(CO)14 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of fifty-six formaldehyde molecules, four indium molecules, four Re2I clusters, and four ReI clusters. In each Re2I cluster, Re3+ is bonded in a distorted single-bond geometry to one I1- atom. The Re–I bond length is 2.81 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Re3+ atoms. In each ReI cluster, Re3+ is bonded in a 2-coordinate geometry to two equivalent I1- atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Re–I bond lengths. I1- is bonded in a 4-coordinate geometry to two equivalent Re3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaH2(CO3)2 by Materials Project

Ba(HO2)2(CO)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two formaldehyde molecules and one Ba(HO2)2 sheet oriented in the (0, 0, 1) direction. In the Ba(HO2)2 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.83 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Fe3C9SeSO9 by Materials Project

Fe3C3SeSO3(CO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules and two Fe3C3SeSO3 clusters. In each Fe3C3SeSO3 cluster, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+, one Se2-, and one S2- atom. There are a spread of Fe–C bond distances ranging from 1.81–1.90 Å. The Fe–Se bond length is 2.47 Å. The Fe–S bond length is 2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Se2- and one S2- atom. The Fe–Se bond length is 2.84 Å. The Fe–S bond length is 2.33 Å. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to one Se2- and one S2- atom. The Fe–Se bond length is 2.45 Å. The Fe–S bond length is 2.35 Å. There are three inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ 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+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

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Materials Data on HC2SClOF2 by Materials Project

COHS1CClF2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight chlorodifluoromethane molecules, eight formaldehyde molecules, and eight hydrogen sulfide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuC5O8 by Materials Project

CuC2O5(CO)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules and eight CuC2O5 clusters. In each CuC2O5 cluster, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.74–2.36 Å. There are two 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 1.24 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom.

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