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Carbon–sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np(v) and Pu(v) coordination complexes
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Controlled site coverage of strong metal–support interaction (SMSI) on Pd NP catalysts
Here, strong metal–support interaction catalysts have been shown to improve desired product selectivity at the cost of fractional rates due to active site coverage. The goal of this study was to determine if the active site coverage of metallic nanoparticles could be controlled to lower levels than have been previously reported in SMSI catalysts with the aim of improving the rate while maintaining high selectivity. 2Pd–XTi/SiO 2 (2 wt% Pd, X wt% Ti) strong metal–support interaction (SMSI) catalysts with Ti loadings between 0–1.0 wt% were synthesized to control Pd nanoparticle coverage. Calcination at 450 °C and reduction at 550 °C were sufficient for forming ~2 nm sized Pd particles in all catalysts. Increasing the Ti loading from 0.1 to 1.0 wt% increased the surface coverage from 40 to 85% at a fixed reduction temperature of 550 °C. The IR spectra of the SMSI catalysts were similar with a high fraction of linear bonded CO which was much higher than that of Pd nanoparticles of similar size. The SMSI overlayer could be removed by oxidation at 350 °C and re-reduction at 200 °C. EXAFS of the oxidized catalysts indicates that nearly full oxidation of the metallic nanoparticle was required to remove the SMSI overlayer. Oxidation temperatures from 30 to 300 °C partially oxidized the Pd nanoparticles and subsequent re-reduction at 200 °C partially decreases the SMSI coverage. The fractional surface coverage was determined by measuring the rate of propylene hydrogenation with and without the SMSI overlayer. Increasing the reduction temperature from 200 to 550 °C increased the SMSI coverage from 0 to 85% depending on the Ti loading and temperature. In conclusion, after reduction at 550 °C and oxidation at 350 °C, the range of coverages varied between ~10% with 0.1 wt% Ti after re-reduction at 300 °C and ~85% with 1 wt% Ti after reduction at 550 °C.
Synthesis and comparison of iso-structural f-block metal complexes (Ce, U, Np, Pu) featuring η 6 -arene interactions
Reaction of a terphenyl bis(anilide) ligand with trivalent halide precursors of Ce and early actinides yield both neutral and “-ate” complexes. These molecules afford comparative insight into f-block metal–arene bonding.
Cooper minima in high-Z atoms: effects of correlation and relativity on np photoionization
Abstract Photoionization dipole transition matrix elements pass through a zero or attain a minimum that leaves imprints on photoionization parameters like the cross-section, angular distribution asymmetry parameter, phase shift, and photoionization time delay. This minimum is commonly known as the ‘Cooper minimum’ (CM). The CM, in general, is strongly affected by relativistic and correlation effects. Previous works investigated CM in the 6pand 5psubshell photoionization up toZ= 100 using the single-particle Dirac-Slater (DS) method. The present work extends the earlier work toZup to 120 using more accurate methods; Dirac–Hartree–Fock (DHF) which includes the relativistic effects and exchange correlations, and the relativistic random phase approximation (RRPA) which includes both initial and final state electron-electron correlations along with relativistic effects. In addition to the study of photoionization from the 6pand 5psubshells, the 4psubshell has also been investigated in the present work. To demonstrate the prominent effects in the high-Z atoms, Rn (Z= 86), Ra (Z= 88), No (Z= 102), Cn (Z = 112), Og (Z= 118), and Ubn (Z= 120) are investigated.
The unseen: revealing the blind production procedure and experience for NP data
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Total kinetic energy release in the fast-neutron-induced fission of Np 237
The total kinetic energy (TKE) release in the fast neutron-induced fission of 237Np was measured for neutron energies from En = 2.6–100 MeV at the Los Alamos Neutron Science Center at the Weapons Neutron Research facility. The post-TKE release decreases nonlinearly with increasing incident neutron energy and can be represented as TKE(MeV) = (174.38 ± 0.72) – (5.11 ± 0.5821) log 10 E n for En > 1 MeV. Analysis of the fragment mass distributions indicates that the decrease in TKE with increasing E n is a consequence of the fading out of shell effects at high excitation energies (resulting in an increase of symmetric fission) and the decrease of the total kinetic energy associated with asymmetric fission with increasing E n .
Small-Scale Recycling of Irradiated Uranium and Transuranic Elements (Np, Pu) Using 3D-Printed Centrifugal Contactors
Niowave’s technology employs super-conducting linear accelerators to induce fission on low-enriched uranium targets followed by subsequent radiochemical processing to purify 99 Mo as well as a number of other fission products. Argonne’s Radiochemistry group (CFCT), in partnership with Niowave and UNLV, will be managing the TCF project to develop a closed-cycle loop for Niowave’s uranium targets. The roles of the DOE national laboratory partner will be to 1) develop a basic chemical understanding of the separations and purifications required to meet industry standards, 2) initiate the additive manufacturing (AM) of the centrifugal contactors, 3) develop a process flowsheet using Argonne computer codes.
Actinide Analytical Chemistry Overview: ICP Trace Element Analysis (Including U, Np) [Slides]
Actinide Analytical Chemistry (C-AAC) at LANL has a full set of analytical chemistry capabilities to support the production mission. AAC uses the Pu Metal Standards Exchange Program to validate and verify that the data quality objectives are met for Pu Sustainment. This presentation describes: analytical chemistry techniques used to address requirements, analytical sample flow, and process overview.
Relativistic plasma effects and ion acceleration using Scarlet and ELI-NP
High energy density science (HEDS) explores the nature of matter under extreme conditions of temperature and pressure. It has wide ranging fundamental importance from understanding the physical structure of our planet to extreme phenomena in the cosmos. It also has many applications such as facilitating imaging with ions, neutrons, x-rays, gamma rays and more with new applications being developed, including materials processing and medical therapies.
Enhancing the Design of Photocathodes with 90% polarization and QE > 1% for DOE NP (Final Report)
This project’s 3 major goals were the following: 1. Fabricate state-of-the-art spin-polarized photocathodes using MOCVD and develop knowledge of fabrication parameters. 2. Enhance the design of 2 structures of spin-polarized photocathodes (strained-superlattice and strained-superlattice with distributed Bragg reflector) to assess paths to the next generation of spin-polarized photocathodes. 3. Provide a supply of state-of-the-art spin-polarized photocathodes to both Brookhaven National Laboratory and the Thomas Jefferson National Accelerator Facility.
Measured Reaction Rate Ratios of 235 U, 238 U, 237 Np, 239 Pu Samples in the PFUNS 235 U Prompt Fission Neutron Spectrum Criticality Experiment
The Prompt Fission Uranium Neutron Spectrum experiment, an experiment to reduce uncertainties in the high energy tail of the 235 U prompt fission spectrum, achieved success by performing two separate irradiations measuring approximately 40 different IRDFF-II reactions total using over 20 different foil materials at the National Criticality Experiments Research Center in February 2024. The criticality experiment utilized a set of highly enriched uranium hemispherical shells of increasing diameters with a large void in the center where the samples were located. The focus of this work is the first of two PFUNS irradiations focused on irradiating two of each fission foils, one bare and one cadmium covered, along with metal activation foils containing reaction products with short half-lives, such as indium, iron, and gold along with nickel fluence monitors. This work focuses on presenting the initial reaction rate ratio results of the fission foils from the aforementioned first irradiation to assist in nuclear data validation of those species in a nearly pure 235 U prompt fission neutron spectrum and compares to the Lady Godiva and Flattop-25 historic experiments at the Los Alamos Critical Experiments Facility. Future work will combine fission foil and metallic activation foil reaction rate ratio results from both the first and second higher power irradiation and reaction rates for a final spectral adjustment.
Regional Training Program: Promoting Undergraduate Minority Persistence in Nuclear Physics (RTP: PUMP-NP)
A total of two cohorts of research experience were conducted under this grant. The first year of the program in which a cohort of six students were recruited from three Historically Black Colleges and Universities (HBCUs). These students travelled to Durham, NC in summer to participate in this program. Prior to their arrival, the students participated in an orientation in which they selected from a choice of topics for summer research and were paired up with mentors from Triangle Universities Nuclear Laboratory (TUNL). The participants of the program were integrated with the larger cohort of summer students who had arrived at TUNL as part of other programs, such as the Research Experience for Undergraduates (REU).
PHOTOPRODUCTION OF np^0 BY DOUBLE-REGGE EXCHANGE
The GlueX experiment is a photoproduction experiment based at Jeferson Lab in Newport News, Virginia. A major aim of GlueX is to look for hybrid mesons, which are a quark and an anti-quark bound by an excited gluonic field that contributes to the quantum numbers. The reaction ¿p ¿ ¿e0p is of particular interest since ¿e is a potential decay mode of states with exotic quantum numbers JPC =1¿+, which are forbidden in the constituent quark model. Finding such a resonance would be a clear sign of non-quark model physics. In concert with the Joint Physics Analysis Center we have developed a model for double-Regge interactions in this channel. These non-resonant processes generate asymmetries in the distributions of decay angles, which could be falsely attributed to the interference between exotic odd partial waves and even partial waves. In previous searches for light exotics we have seen evidence for the necessity of accounting for the presence of these non-resonant productions. We present a double-Regge model for photoproduction of ¿e0 and the application of it by measuring the asymmetry of ¿e0 production in the double Regge limit, as well as a comparison of the measured results to current theoretical predictions.
Materials Data on NaNp3FeF15 by Materials Project
NaNp3FeF15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent FeF6 octahedra. There are a spread of Na–F bond distances ranging from 2.63–2.69 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.41 Å. There are six inequivalent Np+3.67+ sites. In the first Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.53 Å. In the second Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.53 Å. In the third Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.52 Å. In the fourth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.54 Å. In the fifth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.53 Å. In the sixth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.56 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms.
Materials Data on Np3HF12 by Materials Project
Np3HF12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Np+3.67+ sites. In the first Np+3.67+ site, Np+3.67+ is bonded in a 7-coordinate geometry to one H1+ and seven F1- atoms. The Np–H bond length is 2.74 Å. There are a spread of Np–F bond distances ranging from 2.18–2.29 Å. In the second Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.25–2.52 Å. In the third Np+3.67+ site, Np+3.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.23–2.31 Å. In the fourth Np+3.67+ site, Np+3.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.24–2.31 Å. In the fifth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.25–2.51 Å. In the sixth Np+3.67+ site, Np+3.67+ is bonded in a 8-coordinate geometry to one H1+ and seven F1- atoms. The Np–H bond length is 2.05 Å. There are a spread of Np–F bond distances ranging from 2.20–2.32 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Np+3.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Np+3.67+ atom. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Np+3.67+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Np+3.67+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Np+3.67+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Np+3.67+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Np+3.67+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Np+3.67+ atoms. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+3.67+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to two Np+3.67+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+3.67+ atoms. In the sixteenth F1- site, F1- is bonded in a linear geometry to two Np+3.67+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+3.67+ atoms. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Np+3.67+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+3.67+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+3.67+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Np+3.67+ atoms.
Materials Data on Np3S5 by Materials Project
Np3S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Np+3.33+ sites. In the first Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the second Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the third Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the fourth Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.77–3.00 Å. In the fifth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.66–2.82 Å. In the sixth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.65–2.83 Å. In the seventh Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.64–2.82 Å. In the eighth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.64–2.83 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with two equivalent SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with two equivalent SNp4 trigonal pyramids. In the second S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with two equivalent SNp4 trigonal pyramids. In the third S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with four SNp4 trigonal pyramids. In the fourth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with two equivalent SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with four SNp4 trigonal pyramids. In the fifth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with eight SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and a faceface with one SNp5 square pyramid. In the sixth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the seventh S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the eighth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Np+3.33+ atoms. In the tenth S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and an edgeedge with one SNp4 trigonal pyramid. In the eleventh S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and an edgeedge with one SNp4 trigonal pyramid. In the twelfth S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, and edges with two SNp5 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with four SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the fourteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with two equivalent SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the fifteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with two equivalent SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with four SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the sixteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with four SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with four SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid.
Materials Data on Np3OF12 by Materials Project
Np3OF12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Np+4.67+ sites. In the first Np+4.67+ site, Np+4.67+ is bonded in a 1-coordinate geometry to one O2- and seven F1- atoms. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.22–2.35 Å. In the second Np+4.67+ site, Np+4.67+ is bonded in a 1-coordinate geometry to one O2- and seven F1- atoms. The Np–O bond length is 1.79 Å. There are a spread of Np–F bond distances ranging from 2.20–2.39 Å. In the third Np+4.67+ site, Np+4.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.46 Å. In the fourth Np+4.67+ site, Np+4.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.18–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np+4.67+ atom. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Np+4.67+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Np+4.67+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Np+4.67+ atoms. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Np+4.67+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+4.67+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+4.67+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Np+4.67+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Np+4.67+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+4.67+ atoms. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+4.67+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to two Np+4.67+ atoms.