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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Crystal structure of butenafine hydrochloride, C 23 H 28 NCl

The crystal structure of butenafine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Butenafine hydrochloride crystallizes in space group P2 1 (#4) with a = 13.94807(5), b = 9.10722(2), c = 16.46676(6) Å, β = 93.9663(5)°, V = 2086.733(8) Å 3 , and Z = 4. Butenafine hydrochloride occurs as a racemic co-crystal of R and S enantiomers of the cation. The crystal structure is characterized by parallel stacks of aromatic rings along the b-axis. Each cation forms a strong discrete N–H∙∙∙Cl hydrogen bond. The chloride anions also act as acceptors in several C–H∙∙∙Cl hydrogen bonds from methylene, methyl, and aromatic groups. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Transient nature of fast relaxation in metallic glass

Metallic glasses exhibit fast mechanical relaxations at temperatures well below the glass transition, one of which shows little variation with temperature known as nearly constant loss (NCL). Despite the important implications of this phenomenon to deformation, the origin of the relaxation is unclear. Through molecular dynamics simulations of a model metallic glass, Cu 64.5 Zr 35.5 , we implement molecular dynamics dynamical mechanical spectroscopy (MD-DMS) with system stress decomposed into atomic-level stresses to identify the group of atoms responsible for NCL. This work demonstrates that NCL relaxation is due to transient groups of atoms that revert to the typical atomic-level viscoelastic behavior over picosecond timescales. They are homogenously distributed throughout the glass and have no outstanding features, rather than having defect-like local structure as previously reported.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Data and Scripts associated with a manuscript on ecosystem responses to wildfires in the Columbia River Basin

This data package is associated with the publication “Ecosystem leaf area, gross primary production, and evapotranspiration responses to wildfire in the Columbia River Basin” submitted to Biogeosciences (Shi et al., 2024; doi: 10.22541/au.171053013.30286044/v1). In this research, data products, leaf area index (LAI), gross primary production (GPP), and evapotranspiration (ET), from the Moderate Resolution Imaging Spectroradiometer (MODIS) are used to quantify the resistance and resilience of different ecosystem types in the Columbia River Basin (CRB). A machine learning algorithm, random forest (RF), was used to examine the impacts of precipitation, vapor pressure deficit (VPD), and burn severity from Monitoring Trends in Burn Severity (MTBS) on ecosystem resilience. The data package includes the processed MODIS data products, precipitation, VPD, and burn severity in 138 fire regions in CRB and the input files for RF model training. This data package includes six folders. The MODIS products are included in three MODIS_* folders with shell scripts for data clipping and *ncl files for data processing: (1) “/MODIS_LAI_CRB”; (2) “/MODIS_GPP_CRB”; and (3) “/MODIS_ET_CRB”. All the processed data for each fire event are NetCDF formatted. The MTBS burn severity data and the shell and *ncl scripts used for data processing are in the folder named (4) “MTBS_fire”. The ERA meteorological fields and the data processing scritps are in (5) “ERA_Var_CR”. All the scripts for figure development are in the format of *ncl and in the folder (6) “paper_scripts”. See the file ending in “flmd.csv” for a list of all files contained in this data package and descriptions for each. Tabular column headers and units are described in the data dictionary file ending in “dd.csv”.

54 ENVIRONMENTAL SCIENCES↗
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 HgH16C6(N2Cl)2 by Materials Project

HgC2(NCl)2(CH3)2(CH3NH2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight methane molecules, eight methylammonium molecules, and four HgC2(NCl)2 clusters. In each HgC2(NCl)2 cluster, Hg2+ is bonded in a 4-coordinate geometry to two equivalent C+0.67- and two equivalent Cl1- atoms. Both Hg–C bond lengths are 2.06 Å. Both Hg–Cl bond lengths are 2.95 Å. C+0.67- is bonded in a distorted linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a single-bond geometry to one C+0.67- atom. Cl1- is bonded in a 2-coordinate geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd5(N9Cl5)2 by Materials Project

Pd3(N5Cl)2(Pd(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of four Pd(NCl)4 clusters and two Pd3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pd(NCl)4 cluster, Pd+3.20+ is bonded in a distorted trigonal pyramidal geometry to four N+0.33- atoms. There are two shorter (1.90 Å) and two longer (2.13 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.75 Å. Cl1- is bonded in a single-bond geometry to one N+0.33- atom. In each Pd3(N5Cl)2 sheet, there are two inequivalent Pd+3.20+ sites. In the first Pd+3.20+ site, Pd+3.20+ is bonded in a distorted square co-planar geometry to four equivalent N+0.33- atoms. All Pd–N bond lengths are 1.96 Å. In the second Pd+3.20+ site, Pd+3.20+ is bonded in a distorted octahedral geometry to five N+0.33- and one Cl1- atom. There are a spread of Pd–N bond distances ranging from 1.84–2.08 Å. The Pd–Cl bond length is 2.52 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two Pd+3.20+ atoms. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. Cl1- is bonded in a 1-coordinate geometry to one Pd+3.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Desolvation Processes in Channel Solvates of Niclosamide

The antiparasitic drug niclosamide (NCL) is notable for its ability to crystallize in multiple 1:1 channel solvate forms, none of which are isostructural. Here, using a combination of time-resolved synchrotron powder X-ray diffraction and thermogravimetry, the process-induced desolvation mechanisms of methanol and acetonitrile solvates are investigated. Structural changes in both solvates follow a complicated molecular-level trajectory characterized by a sudden shift in lattice parameters several degrees below the temperature where the desolvated phase first appears. Model fitting of kinetic data obtained under isothermal heating conditions suggests that the desolvation is rate-limited by the nucleation of the solvent-free product. The desolvation pathways identified in these systems stand in contrast to previous investigations of the NCL channel hydrate, where water loss by diffusion initially yields an anhydrous isomorph that converts to the thermodynamic polymorph at significantly higher temperatures. Taking the view that each solvate lattice is a unique “pre-organized” precursor, a comparison of the pathways from different starting topologies to the same final product provides the opportunity to reevaluate assumptions of how various factors (e.g., solvent binding strength, density) influence solid-state desolvation processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Single crystal growth and thermoelectric properties of Nowotny chimney-ladder compound Fe 2 Ge 3

Fe 2 Ge 3 with an incommensurate Nowotny chimney-ladder (NCL) structure is a promising material for thermoelectric applications due to its low thermal conductivity. Previous experimental studies on Fe 2 Ge 3 have mainly focused on polycrystalline samples, resulting in a limited understanding of the material's intrinsic thermoelectric properties and the underlying causes of its low thermal conductivity. Here we report the synthesis and thermoelectric properties of single crystalline Fe 2 Ge 3 . Millimeter-sized Fe 2 Ge 3 single crystals grown by the chemical vapor transport method enable the study of the intrinsic thermoelectric properties. The Seebeck coefficient of Fe 2 Ge 3 is negative and its magnitude increases linearly with temperature, showing a degenerate n-type semiconductor behavior. Analysis of the electrical resistivity and specific heat data indicates the existence of an Einstein mode with a characteristic temperature of about 60 K, suggesting the presence of low-energy optical phonons. Further, the thermal conductivity of Fe 2 Ge 3 along the c axis is as low as 1.9Wm -1 K -1 at 300 K and exhibits a nearly temperature-independent characteristic, which is distinct from the previous theoretical calculations with a stronger temperature dependence. The low thermal conductivity may be attributed to the scattering of acoustic phonons by low-energy optical modes and the presence of non-extended diffuson modes, as reported in another NCL compound, MnSi 1.74 . This study provides valuable insights into the electrical and thermal properties of Fe 2 Ge 3 , which can open up possibilities for future advances in thermoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNCl3 by Materials Project

NCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CdCl2 ribbons oriented in the (1, 0, 0) direction and four NCl ribbons oriented in the (1, 0, 0) direction. In each CdCl2 ribbon, Cd2+ is bonded to five Cl1- atoms to form distorted edge-sharing CdCl5 trigonal bipyramids. There are a spread of Cd–Cl bond distances ranging from 2.49–2.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In each NCl ribbon, N1+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.86 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dehalogenation reactions between halide salts and phosphate compounds

Reactions between phosphoric acid [H 3 PO 4 ] or ammonium hydrogen phosphates [i.e., NH 4 H 2 PO 4 , (NH 4 ) 2 HPO 4 ] and halide salts can be used to dehalogenate (remove halides from) salt-based waste streams, where the process of removing halides yields products that have more efficient disposal pathways for repository storage. In this context, the term efficiency is defined as higher waste loadings and simplified immobilization processes with potential for recycle of certain salt components (e.g., 37 Cl as H 37 Cl or NH 4 37 Cl). The main streams identified for these processes are nuclear wastes generated during electrochemical reprocessing of used nuclear fuel as well as used halide salts from molten salt reactor operation. The potential byproducts of these reactions are fairly consistent across the range of halide species (i.e., F, Cl, Br, I) where the most common are hydrogen halides [e.g., HCl (g) ] or ammonium halides (e.g., NH 4 Cl). However, trihalide compounds (e.g., NCl 3 ), nitrogen triiodide ammine adducts [NI 3 ·(NH 3 ) x ], and ammonium triiodide (NH 4 I 3 ) are also possible. Several of these byproducts (i.e., NCl 3 , NBr 3 , NI 3 , and NH 4 I 3 ) are shock-sensitive contact explosives so their production in these processes must be tracked and carefully controlled, which includes methods of immediate neutralization upon production such as direct transport to a caustic scrubber for dissolution. Several benefits arise from utilizing H 3 PO 4 as the phosphate additive during dehalogenation reactions for making iron phosphate waste forms including more oxidized iron (higher Fe 3+ :Fe 2+ ratios), higher chemical durabilities, and the avoidance of trihalides, but the byproducts are hydrogen halides, which are corrosive and require special handling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Data are from Mars, Tools are from Venus

Although during the data production phase, the data producers will usually ensure the products to be easily used by the specific power users the products serve. However, most data products are also posted for general public to use. It is not straightforward for data producers to anticipate what tools that these general end-data users are likely to use. In this talk, we will try to help fill in the gap by going over various tools related to Earth Science and how they work with the existing NASA HDF (Hierarchical Data Format) data products and the reasons why some products cannot be visualized or analyzed by existing tools. One goal is for to give insights for data producers on how to make their data product more interoperable. On the other hand, we also provide some hints for end users on how to make tools work with existing HDF data products. (tool category list: check the comments) HDF-EOS tools: HDFView HDF-EOS Plugin, HEG, h4tonccf, hdf-eos2 dumper, NCL, MATLAB, IDL, etc.net; CDF-Java tools: Panoply, IDV, toosUI, NcML, etc.net; CDF-C tools: ArcGIS Desktop, GrADS, NCL, NCO, etc.; GDAL tools: ArcGIS Desktop, QGIS, Google Earth, etc.; CSV tools: ArcGIS Online, MS Excel, Tableau, etc.

hdf↗
DOE OSTI2021

The Spallation Neutron Source Normal Conducting Linac RF System Design for the Proton Power Upgrade Project

The Proton Power Upgrade (PPU) project at the Spallation Neutron Source will double the available proton beam power from 1.4 to 2.8 MW by increasing the beam energy from 1.0 to 1.3 GeV and the beam current from 26 to 38 mA. The increase in beam current resulted in the need to redesign the existing normal conducting linac (NCL) RF Systems. High-power testing of the existing NCL RF Systems configured to accelerate PPU-level beam provided the data used to make the final design decisions. This paper describes the development and execution of those in-situ tests and the subsequent results.

Moss, John↗
DOE OSTI2023

Organo‐Functionalized Lacunary Double Cubane‐Type Oxometallates: Synthesis, Structure, and Properties of [(M II Cl) 2 (V IV O) 2 {((HOCH 2 CH 2 )(H)N(CH 2 CH 2 O))(HN(CH 2 CH 2 O) 2 )} 2 ] (M=Co, Zn)

Abstract Organofunctionalized tetranuclear clusters [(M II Cl) 2 (V IV O) 2 {((HOCH 2 CH 2 )(H)N(CH 2 CH 2 O))(HN(CH 2 CH 2 O) 2 )} 2 ] (1, M=Co,2: M=Zn) containing an unprecedented oxometallacyclic {M 2 V 2 Cl 2 N 4 O 8 } (M=Co, Zn) framework have been prepared by solvothermal reactions. The new oxo‐alkoxide compounds were fully characterized by spectroscopic methods, magnetic susceptibility measurement, DFT and ab initio computational methods, and complete single‐crystal X‐ray diffraction structure analysis. The isostructural clusters are formed of edge‐sharing octahedral {VO 5 N} and trigonal bipyramidal {MO 3 NCl} units. Diethanolamine ligates the bimetallic lacunary double cubane core of1and2in an unusual two‐mode fashion, unobserved previously. In the crystalline state, the clusters of1and2are joined by hydrogen bonds to form a three‐dimensional network structure. Magnetic susceptibility data indicate weakly antiferromagnetic interactions between the vanadium centers [J iso (V IV −V IV )=−5.4(1); −3.9(2) cm −1 ], and inequivalent antiferromagnetic interactions between the cobalt and vanadium centers [J iso (V IV −Co II )=−12.6 and −7.5 cm −1 ] contained in1.

Chemistry↗
DOE OSTI2022

Synthesis of dysprosium oxychloride (DyOCl)

Dysprosium oxychloride, DyOCl, was synthesized using a simple dehydration method with DyCl3·6H2O. X-ray powder diffraction data was used to determine the crystal structure. The DyOCl compound is isostructural to the matlockite (PbFCl) crystal structure and crystallizes in the tetragonal P4/nmm (#129) space group. The crystal structure contains the alternating cationic layers of (DyO)n and anionic layers of nCl– along the c-axis. The structural data including unit cell, volume, and density of DyOCl were compared to other REOCl data from Inorganic Crystal Structure Database (ICSD) and our previous study on TbOCl. Fourier-transform infrared spectroscopy (FTIR) was performed, and the vibrations of DyOCl possibly from Dy–O and Dy–Cl were observed at 543 and 744 cm-1. Scanning electron microscopy analysis (SEM) showed irregularly shaped crystals.

Chong, Saehwa↗
DOE OSTI2026

Optimized Photoemission from Organic Molecules in 2D Layered Halide Perovskites

In recent years, hybrid organic−inorganic metal halides have been at the forefront of materials research. Typically, the functional (e.g., optoelectronic) properties of hybrid halides are derived from the inorganic structural part, whereas the organic structural units can add extra advantages in terms of stability, rigidity, and processability. Here, we report the design, synthesis, and characterization of two new hybrid materials in which the outstanding photophysical properties originate from the organic structural part. The new compounds, (C 15 H 16 N) 2 CdCl 4 and ((Br)C 15 H 15 N) 2 CdCl 4 , have 2D layered Ruddlesden−Poppertype perovskite structures. These hybrids are blue-white light emitters just like their corresponding pure organic salts, but with much improved emission efficiencies. Optical spectroscopy and density functional theory (DFT) studies confirm that photoemission comes from the trans-stilbene organic cations. The photoluminescence quantum yield (PLQY) values of these new materials are among the highest known, 50.83% and 26.60% for (C 15 H 16 N) 2 CdCl 4 and ((Br)C 15 H 15 N) 2 CdCl 4 , respectively. This is up to a 5-fold increase as compared to the light emission efficiency of the precursor salt C 15 H 16 NCl (PLQY of 10.33%). Alongside their outstanding optical properties, their environmental and thermal stability allow their consideration for potential practical applications such as radiation detection. This work shows that hybrid metal halides can be compositionally and structurally engineered to have highly efficient photoemission originating from the organic components for fast scintillation applications.

Halogens↗
DOE OSTI2020

Materials Data on SbHC3(NCl3)3 by Materials Project

C3H(NCl)3SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl11997375 molecules and four SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.38–2.48 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3N2Cl7O5 by Materials Project

Nb3(OCl)5(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight chloramine molecules and two Nb3(OCl)5 sheets oriented in the (1, 0, 0) direction. In each Nb3(OCl)5 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.82 Å) and two longer (1.94 Å) Nb–O bond length. There are one shorter (2.28 Å) and one longer (2.64 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.92 Å) and two longer (2.13 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtN4Cl5O by Materials Project

(PtNOCl3)2N2(NCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight chloramine molecules, and four PtNOCl3 clusters. In each PtNOCl3 cluster, Pt5+ is bonded in a T-shaped geometry to three Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Pt–Cl bond lengths. N+0.50+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.14 Å. The N–Cl bond length is 2.50 Å. O2- is bonded in a single-bond geometry to one N+0.50+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Pt5+ and one N+0.50+ atom.

36 MATERIALS SCIENCE↗