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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H7CSeN3O4 by Materials Project

NH3CH2(NO)2H2SeO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; four H2SeO2 clusters; and four ~{n},~{n}'-dihydroxymethanimidamide molecules. In each H2SeO2 cluster, 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. Se2- is bonded in a distorted L-shaped geometry to two O2- atoms. Both Se–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10C3NClO4 by Materials Project

C3H7NH3ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium molecules and two ClO4 clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 is Modderite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen hydrate molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5ClO6 by Materials Project

H5O2ClO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4NClO4 by Materials Project

NH4ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO4 by Materials Project

NClO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClO6 by Materials Project

O2ClO4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four oxygen molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(ClO7)2 by Materials Project

FeO6(ClO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two chebi:30649 molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClO5 by Materials Project

O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four water molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd6 by Materials Project

Pd6B is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Pd6B clusters. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the second Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the third Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.07 Å. B is bonded in an octahedral geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids

Here we report a linear combination of atomic dipole (LCAD) method for calculating the bond dipole moments of molecules. We show that the LCAD method reproduces the known molecular dipole moments of small to large molecules with a small error with respect to experimental and benchmark ab initio calculations, and molecular dipole distributions of bulk water that agree with maximally localized Wannier functions. The bond dipole moments derived from LCAD are also chemically interpretable in terms of the trend in bond ionicity in going from neutral to charged molecules. Moreover, the LCAD method accurately captures the influence of electric fields, supported by the correct trend in the change of the dipole moment under a uniform external electric field. The better grounding of bond dipole calculations indicates that it should also serve as a useful approach to bond dipole-field models used in catalysis or to reconstruct the small dipole of a H-terminated graphene flake.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CSNF5 by Materials Project

CNSF5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CNSF5 clusters. C4+ is bonded in a single-bond geometry to one N3+ atom. The C–N bond length is 1.19 Å. N3+ is bonded in a linear geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. S2- is bonded in an octahedral geometry to one N3+ and five F1- atoms. All S–F bond lengths are 1.60 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3N by Materials Project

C3N is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four aziridine, 1-methyl- molecules. there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.45 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. N3- is bonded in a 3-coordinate geometry to three C1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg6(N3O13)2 by Materials Project

MgO6(Hg3O)2(NO3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one magnesium;dihydroxide;tetrahydrate molecule, six nitric acid molecules, and two Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. O is bonded in a trigonal planar geometry to three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTe7Br5O by Materials Project

NbOBr4(Te)3Te4Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twelve tellurium molecules; four Te4Br clusters; and two NbOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te4Br cluster, there are two inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.46 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.38 Å. Br1- is bonded in a 2-coordinate geometry to four Te+0.57+ atoms. In each NbOBr4 ribbon, Nb3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.78 Å) and one longer (2.32 Å) Nb–O bond lengths. There are two shorter (2.57 Å) and two longer (2.58 Å) Nb–Br bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Nb3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Intramolecular hydrogen bonding analysis

The quasi-atomic orbital (QUAO) bonding analysis is used to study intramolecular hydrogen bonding (IMHB) in salicylic acid and an intermediate that is crucial to the synthesis of aspirin. The bonding analysis rigorously explores IMHB through directly accessing information that is intrinsic to the molecular wave function, thereby bypassing the need for intrinsically biased methods. The variables that affect the strength of IMHB are determined using kinetic bond orders, QUAO populations, and QUAO hybridizations. Important properties include both the interatomic distance between hydrogen and oxygen participating in the IMHB and the hybridization on the oxygen. The bonding analysis further shows that each intramolecular hydrogen bond is a four-electron three-center bond. Here, the bonding analysis is used to understand how aromatic reactivity changes due to the effect of functional groups on the aromatic ring.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Hg4N3O10 by Materials Project

Hg3OHgNO3(NO3)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules, eight nitrooxymercury molecules, and eight Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.14 Å. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.11 Å. In the third Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.13 Å. O2- is bonded in a trigonal planar geometry to three Hg+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeC4NCl3 by Materials Project

C4NGeCl3 is Ammonia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four trichlorogermane molecules and four C4N clusters. In each C4N cluster, there are three inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.69 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the third C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.55 Å. N3- is bonded in a 4-coordinate geometry to four C+0.50+ atoms.

36 MATERIALS SCIENCE↗