Search NASA⌕ Search

SEARCH · Search NASA

Results for “dichloromethane”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Synthesis, Structure, and Photophysical Properties of Platinum Compounds with Thiophene-Derived Cyclohexyl Diimine Ligands

Platinum(II) and platinum(IV) compounds were prepared by the stereoselective and regioselective reactions of thiophene-derived cyclohexyl diimine C^N^N-ligands with [Pt 2 Me 4 (μ-SMe 2 ) 2 ]. Newly synthesized ligands were characterized by NMR spectroscopy and elemental analysis, and Pt(II)/Pt(IV) compounds were characterized by NMR spectroscopy, elemental analysis, high-resolution mass spectrometry, and single-crystal X-ray diffraction. UV–vis absorbance and photoluminescence measurements were performed on newly synthesized complexes, as well as structurally related Pt(II)/Pt(IV) compounds with benzene-derived cyclohexyl diimine ligands, in dichloromethane solution, as solids, and as 5% by weight PMMA-doped films. DFT and TD-DFT calculations were performed, and the results were compared with the observed spectroscopic properties of the newly synthesized complexes. X-ray total scattering measurements and real space pair distribution function analysis were performed on the synthesized complexes to examine the local- and intermediate-range atomic structures of the emissive solid states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Extraction of Furfural and Furfural/5-Hydroxymethylfurfural from Mixed Lignocellulosic Biomass-Derived Feedstocks

We present a combined in silico and experimental study on the extraction of furfural and 5-hydroxymethylfurfural (HMF) in aqueous–organic biphasic systems. We predict the liquid–liquid equilibria and furfural/HMF partition coefficients of over 2200 water-organic biphasic systems using the multiscale COSMO-RS model and measure experimentally single-component (furfural) and mixture (furfural and HMF) partition coefficients at room and dehydration reaction-relevant temperatures in 28 solvents. We find the experimental data to be within a factor of 2 from the COSMO-RS predictions. Even though furfural and HMF have chemical similarity, the slight differences in molecular structure render the separation of furfural easier by the supply of more solvents of higher partition coefficient for extraction. We leverage this molecular difference and experimentally demonstrate that with an additional extraction step, using dichloromethane or toluene, we can selectively extract furfural from furfural-HMF mixtures, which can coexist in lignocellulosic biomass dehydration products, despite their partition coefficients being generally correlated. We complement solvent selection criteria for biphasic lignocellulosic biomass processes with a simple mass balance extraction model for determining volume ratios in multistage extraction. Lastly, the molecular nature of the preferential furfural extraction is rationalized using COSMO-RS σ-profile analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Polarity-Tolerant Chloride Binding in Foldamer Capsules by Programmed Solvent-Exclusion

Persistent anion binding in a wide range of solution environments is a key challenge that continues to motivate and demand new strategies in synthetic receptor design. Though strong binding in low-polarity solvents has become routine, our ability to maintain high affinities in high-polarity solvents has not yet reached the standard set by nature. Anions are bound and transported regularly in aqueous environments by proteins that use secondary and tertiary structure to isolate anion binding sites from water. Inspired by this principle of solvent exclusion, we created a sequence-defined foldameric capsule whose global minimum conformation displays a helical folded state and is preorganized for 1:1 anion complexation. The high stability of the folded geometry and its ability to exclude solvent were supported by solid-state and solution phase studies. This capsule then withstood a 4-fold increase in solvent dielectric constant (εr) from dichloromethane (9) to acetonitrile (36) while maintaining a high and solvent-independent affinity of 10 5 M –1 ; ΔG ~ 28 kJ mol –1 . This behavior is unusual. More typical of solvent-dependent behavior, Cl – affinities were seen to plummet in control compounds, such as aryl-triazole macrocycles and pentads, with their solvent-exposed binding cavities susceptible to dielectric screening. Finally, dimethyl sulfoxide denatures the foldamer by putative solvent binding, which then lowers the foldamer’s Cl – affinity to normal levels. Furthermore, the design of this capsule demonstrates a new prototype for the development of potent receptors that can operate in polar solvents and has the potential to help manage hydrophilic anions present in the hydrosphere and biosphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Structural modification of fentanyls for their retrospective identification by gas chromatographic analysis using chloroformate chemistry

Abstract The one-step breakdown and derivatization of a panel of nine fentanyls to yield uniquely tagged products that can be detected by Electron Ionization Gas Chromatography-Mass Spectrometry (EI-GC-MS) is presented. The method involves the treatment of the synthetic opioids with 2,2,2-trichloroethoxycarbonyl chloride (TrocCl) at 60 °C for 3 h in dichloromethane and furnishes two products from one fentanyl molecule that can be used to retrospectively identify the original opioid. Parameters that were studied and fully optimized for the method included temperature, solvent, nature of scavenging base and reaction time. One of the two resulting products from the reaction bears the trichloroethoxycarbonyl (Troc) tag attached to the norfentanyl portion of the original opioid and greatly aids in the opioid detection and identification process. The methodology has been applied to the chemical modification of a panel of nine fentanyls and in all cases the molecular ion peak for the Troc-norfentanyl product bearing the distinctive trichloroethyl isotopic signature can be clearly observed. The method’s LLOD was determined to be 10 ng/mL while its LLOQ was found to be 20 ng/mL. This methodology represents the first application of chloroformates in the chemical modification of this class of synthetic opioids that are notoriously inert to common derivatization strategies available for GC–MS analysis.

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

Structure retrieval in liquid-phase electron scattering

Electron scattering on liquid samples has been enabled recently by the development of ultrathin liquid sheet technologies. The data treatment of liquid-phase electron scattering has been mostly reliant on methodologies developed for gas electron diffraction, in which theoretical inputs and empirical fittings are often needed to account for the atomic form factor and remove the inelastic scattering background. In this work, we present an alternative data treatment method that is able to retrieve the radial distribution of all the charged particle pairs without the need of either theoretical inputs or empirical fittings. Here, the merits of this new method are illustrated through the retrieval of real-space molecular structure from experimental electron scattering patterns of liquid water, carbon tetrachloride, chloroform, and dichloromethane.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Mechanistic investigation of a visible light mediated dehalogenation/cyclisation reaction using iron( iii ), iridium( iii ) and ruthenium( ii ) photosensitizers

The mechanism of a visible light-driven dehalogenation/cyclization reaction was investigated using ruthenium(II), iridium(III) and iron(III) photosensitizers by means of steady-state photoluminescence, time-resolved infrared spectroscopy, and nanosecond/femtosecond transient absorption spectroscopy. The nature of the photosensitizer was found to influence the product distribution such that the dehalogenated, non-cyclized products were only detected for the iron photosensitizer. Strikingly, with the iron photosensitizer, large catalytic yields required a low dielectric solvent such as dichloromethane, consistent with a previous publication. This low dielectric solvent allowed ultrafast charge-separation to outcompete geminate charge recombination and improved cage escape efficiency. Finally, the identification of reaction mechanisms unique to the iron, ruthenium, and iridium photosensitizer represents progress towards the long-sought goal of utilizing earth-abundant, first-row transition metals for emerging energy and environmental applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Solubilization of PET in binary mixtures of HFIP and DCM

The dissolution of polyethylene terephthalate (PET) is a critical step for a solvent-based process, yet it typically requires highly corrosive or toxic solvents. Here, we investigate the solubilization and conformational behavior of PET in binary mixtures of hexafluoro-2-propanol (HFIP) and dichloromethane (DCM) as a strategy to reduce HFIP usage while maintaining effective dissolution. Small-angle neutron scattering (SANS) measurements reveal that PET remains molecularly dissolved in HFIP/DCM mixtures up to 50 vol% DCM. Analysis of PET chain conformations shows a transition from Gaussian behavior at low HFIP fractions to more swollen chains at intermediate compositions, accompanied by a counter-intuitive minimum in the radius of gyration at 50% HFIP. Complementary SANS measurements of the binary solvents demonstrate that compositional heterogeneity is maximized at this same solvent composition, suggesting a direct coupling between solvent microstructure and polymer dimensions. Molecular dynamics simulations corroborate the experimental findings, revealing solvent domain formation, preferential solvation of PET by HFIP, and a “caging” effect arising from solvent heterogeneity that leads to polymer coil compaction. Together, these results provide molecular-level insight into polymer behavior in mixed solvent systems and establish HFIP/DCM mixtures as a promising, more sustainable solvent platform for the PET post-process.

Arifuzzaman, Arif [ORNL]↗
DOE OSTI2021

Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra: Perylene diimide molecular chromophore complexes in solution

Ensembles of ab initio parameterized Frenkel-exciton model Hamiltonians for different perylene diimide dimer systems are used, together with various dissipative quantum dynamics approaches, to study the influence of the solvation environment and fluctuations in chromophore relative orientation and packing on the vibronic spectra of two different dimer systems: a π-stacked dimer in aqueous solution in which the relative chromophore geometry is strongly confined by a phosphate bridge and a side-by-side dimer in dichloromethane involving a more flexible alkyne bridge that allows quasi-free rotation of the chromophores relative to one another. These entirely first-principles calculations are found to accurately reproduce the main features of the experimental absorption spectra, providing a detailed mechanistic understanding of how the structural fluctuations and environmental interactions influence the vibronic dynamics and spectroscopy of solutions of these multi-chromophore complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Evaluating the impact of anatomical and physiological variability on human equivalent doses using PBPK models

Abstract Addressing human anatomical and physiological variability is a crucial component of human health risk assessment of chemicals. Experts have recommended probabilistic chemical risk assessment paradigms in which distributional adjustment factors are used to account for various sources of uncertainty and variability, including variability in the pharmacokinetic behavior of a given substance in different humans. In practice, convenient assumptions about the distribution forms of adjustment factors and human equivalent doses (HEDs) are often used. Parameters such as tissue volumes and blood flows are likewise often assumed to be lognormally or normally distributed without evaluating empirical data for consistency with these forms. In this work, we performed dosimetric extrapolations using physiologically based pharmacokinetic (PBPK) models for dichloromethane (DCM) and chloroform that incorporate uncertainty and variability to determine if the HEDs associated with such extrapolations are approximately lognormal and how they depend on the underlying distribution shapes chosen to represent model parameters. We accounted for uncertainty and variability in PBPK model parameters by randomly drawing their values from a variety of distribution types. We then performed reverse dosimetry to calculate HEDs based on animal points of departure for each set of sampled parameters. Corresponding samples of HEDs were tested to determine the impact of input parameter distributions on their central tendencies, extreme percentiles, and degree of conformance to lognormality. This work demonstrates that the measurable attributes of human variability should be considered more carefully and that generalized assumptions about parameter distribution shapes may lead to inaccurate estimates of extreme percentiles of HEDs.

Toxicology↗
DOE OSTI2023

Practical benzylation of N,N -substituted ethanolamines related to chemical warfare agents for analysis and detection by Electron Ionization Gas Chromatography-Mass Spectrometry

The benzylation of three, low-molecular weight N,N-disubstituted ethanolamines related to chemical warfare agents (CWAs) to furnish derivatives with improved Gas Chromatography-Mass Spectrometry (GC-MS) profiles is described. Due to their low molecular weight and polar nature, N,N-disubstituted ethanolamines are notoriously difficult to detect by routine GC-MS analyses during Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency tests (PTs), particularly in scenarios when they are present at low levels (~1-10 ppm) amidst more abundant interferences. Our studies revealed that the optimal derivatization conditions involved the treatment of the ethanolamine with benzyl bromide in the presence of an inorganic base (e.g., Na 2 CO 3 ) in dichloromethane at 55 °C for 2 hours. This optimized set of conditions were then successfully applied to the derivatization of N,N-dimethylethanolamine, N,N-diethylethanolamine and N,N-diisopropylethanolamine present separately at 1 and 10 μg/mL concentrations in a glycerol-rich matrix sample featured in the 48 th OPCW PT. The benzylated derivatives of the three ethanolamines possessed retention times long enough to clear the massive glycerol-containing matrix interferences. In conclusion, the protocol herein is introduced as an alternative method for derivatization of these CWA and pharmaceutically important species and should find broad applicability in laboratories where their routine forensic analysis is carried out.

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

Materials Data on Sb2H10C3NCl9 by Materials Project

CSbCl2CSbH4Cl(H2)4(CHCl)2CClCCl2SbHCl2SbCl2NHClNH2Cl(HCl)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one chloramine molecule, one chloramine molecule, one chlorine molecule, one chloromethane molecule, two chloromethane molecules, one dichloroantimony molecule, one dichloromethane molecule, two hydrochloric acid molecules, five hydrogen molecules, one CSbCl2 cluster, one CSbH4Cl cluster, and one SbHCl2 cluster. In the CSbCl2 cluster, C+1.33- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one Cl1- atom. The C–Sb bond length is 2.13 Å. The C–Cl bond length is 1.67 Å. Sb3+ is bonded in an L-shaped geometry to one C+1.33- and one Cl1- atom. The Sb–Cl bond length is 2.44 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.33- atom. In the CSbH4Cl cluster, C+1.33- is bonded in a distorted tetrahedral geometry to three H1+ and one Cl1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Cl bond length is 1.82 Å. Sb3+ is bonded in a distorted L-shaped geometry to one H1+ and one Cl1- atom. The Sb–H bond length is 1.73 Å. The Sb–Cl bond length is 2.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sb3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one C+1.33- and one Sb3+ atom. In the SbHCl2 cluster, Sb3+ is bonded in a T-shaped geometry to one H1+ and two Cl1- atoms. The Sb–H bond length is 1.82 Å. There are one shorter (2.50 Å) and one longer (2.86 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Sb3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P5HC(NCl6)3 by Materials Project

CHCl2P4N3Cl10PCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight dichloromethane molecules, eight P4N3Cl10 clusters, and eight PCl6 clusters. In each P4N3Cl10 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is one shorter (1.59 Å) and two longer (1.60 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.54 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) P–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6H3CCl13O10 by Materials Project

CH2Cl2Sb6HO10Cl11 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and two Sb6HO10Cl11 clusters. In each Sb6HO10Cl11 cluster, there are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.03–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.45 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to five O2- and one Cl1- atom to form a mixture of edge and corner-sharing SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.18 Å. The Sb–Cl bond length is 2.34 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.42 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 1.97–2.22 Å. Both Sb–Cl bond lengths are 2.33 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb+4.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH21C7N4Cl7 by Materials Project

VC3H9(NCl)3(CH3)2NH2(CH2Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen dichloromethane molecules, eight dimethylazanium molecules, and four VC3H9(NCl)3 clusters. In each VC3H9(NCl)3 cluster, V2+ is bonded to three N3- and three Cl1- atoms to form distorted face-sharing VN3Cl3 octahedra. There are a spread of V–N bond distances ranging from 1.90–1.97 Å. There are a spread of V–Cl bond distances ranging from 2.41–2.59 Å. There are three inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.08 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent V2+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two C+0.57- and one N3- atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent V2+ and one N3- atom. The N–N bond length is 1.26 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent C+0.57- and one N3- atom. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3H2CN2Cl11 by Materials Project

(CH2Cl2)2(P3(NCl4)2)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules, four hydrochloric acid molecules, and four P3(NCl4)2 clusters. In each P3(NCl4)2 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.55 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.57 Å) and one longer (1.58 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.55 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As8H2CS10(N10Cl)2 by Materials Project

(As4(N2S)5)2CH2Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and eight As4(N2S)5 clusters. In each As4(N2S)5 cluster, there are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three N+1.20- atoms. All As–N bond lengths are 1.91 Å. In the second As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three N+1.20- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) As–N bond length. In the third As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three N+1.20- atoms. There are a spread of As–N bond distances ranging from 1.90–1.93 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three N+1.20- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) As–N bond length. There are ten inequivalent N+1.20- sites. In the first N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the second N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the third N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the fourth N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the fifth N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the sixth N+1.20- site, N+1.20- is bonded in a trigonal planar geometry to two As5+ and one S2- atom. The N–S bond length is 1.70 Å. In the seventh N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.55 Å. In the eighth N+1.20- site, N+1.20- is bonded in a trigonal planar geometry to two As5+ and one S2- atom. The N–S bond length is 1.69 Å. In the ninth N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the tenth N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.20- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.20- atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.20- atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.20- atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6SbH35C12Cl8O19 by Materials Project

V6C11H33O19CH2Cl2SbCl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dichloromethane molecules, two SbCl6 clusters, and two V6C11H33O19 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.41–2.43 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In each V6C11H33O19 cluster, there are six inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.38 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.39 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.34 Å. In the fourth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four CH3O tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.22 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.32 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.25 Å. There are eleven inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the sixth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the seventh C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the eighth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the ninth C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the tenth C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the eleventh C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are thirty-three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. There are nineteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the seventh O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the eighth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the ninth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the tenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the seventeenth O site, O is bonded in an octahedral geometry to six V atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CCl3 by Materials Project

CCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is zero-dimensional and consists of four chlorine molecules and eight dichloromethane molecules.

36 MATERIALS SCIENCE↗