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At least 235 records · Page 13
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DOE OSTI2020

Materials Data on H22RhC3(N3O4)2 by Materials Project

RhN6H18(CO2)3(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of twelve formic acid molecules, eight water molecules, and four RhN6H18 clusters. In each RhN6H18 cluster, Rh4+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.10 Å) and four longer (2.11 Å) Rh–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Rh4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Rh4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
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Materials Data on H9C3N3O2 by Materials Project

C2N3H8CHO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formic acid molecules and four methylguanidinium molecules.

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Materials Data on H11C4NO10 by Materials Project

NH4(CH3O3)2HC2O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules, four formic acid water molecules, and two HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH2(CO2)2 by Materials Project

Cu(HCOO)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight formic acid molecules and four CuCHO2 ribbons oriented in the (0, 1, 0) direction. In each CuCHO2 ribbon, Cu2+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Cu–O bond length. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10C2N2O5 by Materials Project

(NH4)2(CO2)2H2O crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four ammonium molecules, four formic acid molecules, and two water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H22IrC3(N3O4)2 by Materials Project

IrN6H18(CO2)3(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four azane;iridium molecules, twelve formic acid molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH3C2(O2F3)2 by Materials Project

CHO2CSbH2(OF3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four formic acid molecules and four CSbH2(OF3)2 clusters. In each CSbH2(OF3)2 cluster, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one H1+ 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+ atom.

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Materials Data on UH16C4(NO3)4 by Materials Project

UO2(NH4)3(CO2)4NH2OH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonium molecules; sixteen formic acid molecules; four hydroxylamine molecules; four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; and four water molecules.

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Materials Data on CoH22C3(N3O4)2 by Materials Project

Co(NH3)6(CO2)3(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, twelve formic acid molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
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Materials Data on H6C6NO by Materials Project

C6H4NHOH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one formic acid molecule, one trimethylamine molecule, and one C8NH5 cluster. In the C8NH5 cluster, there are eight inequivalent C+0.17- sites. In the first C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There is two shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the second C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the third C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to one C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the fourth C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to one C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the fifth C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the seventh C+0.17- site, C+0.17- is bonded in a bent 120 degrees geometry to two C+0.17- atoms. The C–C bond length is 1.43 Å. In the eighth C+0.17- site, C+0.17- is bonded in a linear geometry to one C+0.17- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a single-bond geometry to one C+0.17- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnC4(N2O)4 by Materials Project

Zn(CN4)2(CO2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight formic acid molecules and one Zn(CN4)2 framework. In the Zn(CN4)2 framework, Zn2+ is bonded in a tetrahedral geometry to four equivalent N+1.25- atoms. All Zn–N bond lengths are 2.03 Å. C4+ is bonded in a water-like geometry to two equivalent N+1.25- atoms. Both C–N bond lengths are 1.34 Å. There are two inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a 3-coordinate geometry to one Zn2+, one C4+, and one N+1.25- atom. The N–N bond length is 1.36 Å. In the second N+1.25- site, N+1.25- is bonded in a distorted water-like geometry to two N+1.25- atoms. The N–N bond length is 1.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(C2O5)2 by Materials Project

UO2(CO2)4 crystallizes in the orthorhombic Ccce space group. The structure is zero-dimensional and consists of sixteen formic acid molecules and four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules.

36 MATERIALS SCIENCE↗
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Materials Data on CoC12N8(ClO5)2 by Materials Project

CoO4(C5N4)2(CO2)2(ClO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formic acid molecules, two C5N4 clusters, one ClO cluster, and one CoO4 cluster. In each C5N4 cluster, there are five inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the second C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.42 Å) C–N bond length. In the third C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.39 Å) and one longer (1.58 Å) C–N bond length. In the fourth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. In the fifth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three C+3.67+ atoms. In the fourth N3- site, N3- is bonded in a water-like geometry to two C+3.67+ atoms. In the ClO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. There is one shorter (1.56 Å) and one longer (2.33 Å) O–Cl bond length. Cl1- is bonded in a 2-coordinate geometry to two equivalent O2- atoms. In the CoO4 cluster, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.88 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H4C2NO2 by Materials Project

CNH4CO2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules, two ethyne molecules, and four formic acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePH5CO8 by Materials Project

(FeP(HO2)3)2(CHO2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formic acid molecules; four hydrogen molecules; and one FeP(HO2)3 sheet oriented in the (1, 0, 0) direction. In the FeP(HO2)3 sheet, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.88 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 0.97 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 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3CO3 by Materials Project

CH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formic acid water molecules. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. 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 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

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