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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Material migration in W and Mo during bubble growth and fuzz formation

Growth of helium (He) induced bubbles and fuzz in tungsten (W) and molybdenum (Mo) is investigated using samples of W films on Mo substrates and Mo films on W substrates exposed to He-containing plasma in the temperature range of 340 to 1075 K, fluence range of 1.0–14 × 10 25 He·m -2 , and incident ion energy of <50 eV. No fuzz (only up to 2 nm diameter bubbles) and no material transport occur in W films at ≤750 K, while precursors-of or fully-developed fuzz and material mixing occur in W and Mo films at ≥800 K. This suggests that fuzz forms in multi-material systems as long as one material meets the conditions for fuzz formation, namely T s / T m ~ 0.27–0.5 where T s and T m are the sample exposure and material melting temperatures, respectively. Larger He bubbles, more material mixing, and further-developed fuzz occur at higher temperature due to increased mobility of He atoms and small He clusters. Accumulation of substrate material at the surface of fuzzy W and Mo thin-film (<80 nm) samples suggests fuzz growth by material transport from the bubble layer in the bulk up to the fiber tip, likely by a two-step process: (i) diffusion of punched dislocation loops in the bulk toward the fuzz base and (ii) diffusion of adatoms along the fuzz base and fiber surface (with effective transport of adatoms upwards due to trapping of adatoms at curved surfaces of fiber tips and/or due to the continuous generation of adatoms at the fuzz base). While the bubble size and fuzz thickness increase with reduced W concentration in Mo thin-film samples at 838 K likely due to an increase in trap mutation and dislocation loop punching in Mo compared to W, the fuzz thickness decreases with reduced W concentration at 1075 K despite an increase in the bubble size likely due to slower diffusion of interstitial loops in Mo.

Physics↗
DOE OSTI2025

Fast calculation of diffraction patterns from an ensemble of aligned molecules

We report an algorithm to calculate electron diffraction patterns for molecules with anisotropic angular distribution, which is significantly faster than existing methods. The algorithm uses a transform to convert the molecular orientation distribution, which is a function of three Euler angles, to the atom-pair distribution functions which depend on the polar and azimuthal angles. The diffraction signal can then be calculated from the atom-pair distributions. We demonstrate the computation method numerically by calculating electron diffraction patterns for a symmetric top molecule (trifluoroiodomethane) and an asymmetric top molecule (formaldehyde) and show that it reduces the calculation time by approximately two orders of magnitude compared to the standard brute-force method. Here, the method can also be applied to the calculation of x-ray diffraction patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Effect of the orientation of Rydberg atoms on their collisional ionization cross section

Collisional ionization between two Rydberg atoms in relative motion is examined. A classical trajectory Monte Carlo method is used to determine the cross sections associated with Penning ionization. The dependence of the ionization cross section on the magnitude and the direction of orbital angular momentum of the electrons and the direction of the Laplace-Runge-Lenz vector of the electrons is studied. For a given magnitude of angular momentum, there can exist a difference of a factor of up to ~2.5 in the ionization cross section between the orientations with the highest and the lowest ionization cross section. As a result, the case of exchange ionization is examined and its dependence on the magnitude of angular momentum is studied.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Convergent close-coupling calculations of electrons scattering on electronically excited molecular hydrogen

We use the adiabatic-nuclei molecular convergent close-coupling method to perform calculations of 0.01–1000 eV electrons scattering on the c 3 Π u , a 3 $Σ$$^{+}_{g}$, B 1 $Σ$$^{+}_{u}$, C 1 Π u , and EF 1 $Σ$$^{+}_{g}$ states of H 2 in the v=0 vibrational level. Elastic, superelastic, ionization, and grand-total cross sections are presented, as well as cross sections for excitation of the n=2–3 singlet and triplet states of H 2 (where n is the atomic-limit principle quantum number). Comparison with available theoretical results is made. Good agreement is found with the recent R-matrix results [J. Phys. B 53, 245203 (2020)] for most of the exchange and dipole-forbidden transitions, but not for the dipole-allowed transitions. Here, the sources of disagreement were found to be an unconverged partial-wave expansion and the utilization of the fixed-nuclei approximation (as opposed to adiabatic-nuclei) in the R-matrix calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Linear polarization fractions of Fulcher- α fluorescence in electron collisions with H 2

We apply the molecular convergent close-coupling method to the calculation of linear polarization fractions for Fulcher-band fluorescence following electron-impact excitation of the H 2 d 3 Π u state. Furthermore, the results exhibit the opposite threshold behavior compared to the only previous calculations, but are in agreement with the most recent measurements for the Q(1), R(1), and Q(3) transitions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Fate of multiparticle resonances: From Q-balls to 3 He droplets

We study a system of N nonrelativistic particles which form a near-threshold resonance. Assuming no subset of these particles can form a bound state, the resonance can only decay through an “explosion” into N particles. We find that the decay width of the resonance scales as E Δ –5/2 in the limit when the energy E of the resonance goes to zero, where Δ is the ground-state energy of a system of N particles in a spherical harmonic trap with unit frequency. Here, the formula remains valid when some pairs of final particles have zero-energy s-wave resonance, but the Efimov effect is not present. In the limit of large N, we show that the final particles follow a Maxwell-Boltzmann distribution if they are bosons and a semicirclelike law if they are fermions. We expect our general result to be applicable to various systems that exist in nature. In particular, we argue that metastable 3 He droplets exist with the lifetime varying over many orders of magnitude ranging from a fraction of a nanosecond to values greatly exceeding the age of the Universe.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

A study of nuclear structure of light nuclei at the electron–ion collider

Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and types of core clusters, and the presence of excess neutrons. Despite the prevalence of tightly bound cluster formations in low-lying states, understanding the correlation between clusters and their formation mechanisms remains incomplete. This exploring study investigates nuclear clustering at the electron–ion collider (EIC) using simulations based on the modified BeAGLE model. By simulating collisions involving e+ 9 Be, e+ 12 C, and e+ 16 O nuclei, we find that the average energy of particles and the system size ratios of particles at forward rapidity exhibit sensitivity to alpha clustering and its various configurations. These findings offer valuable insights into the dynamics of nuclear clustering and its implications for future studies at the EIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

HydraGNN v4.0

The new version of HydraGNN v4.0 provides additional core capabilities, such as: Inclusion of multi-body atomistic cluster expansion MACE, polarizable atom interaction neural network PAINN, and equivariant principal neighborhood aggregation (PNAEq) among the message passing layers supported -Inclusion of graph transformers to directly model long-range interactions between nodes that are distant in the graph topology Integration of graph transformers with message passing layers by combining the graph embedding generated by the two mechanisms, which allows for an improved expressivity of the HydraGNN architecture Improved re-implementation of multi-task learning (MTL) to allow its use for stabilized training across imbalanced, multi-source, multi-fidelity data Introduction of multi-task parallelism, a newly proposed type of model parallelism specifically for MTL architectures, which allows to dispatch different output decoding heads to different GPU devices Integration of multi-task parallelism with pre-existing distributed data parallelism to enable a 2D parallelization for distributed training Improved portability of the distributed training across Intel GPUs, which has been testes on ALCF exascale supercomputer Aurora Inclusion of 2-level fine-grained energy profilers portable across NVIDIA, AMD, and Intel GPUs to monitor the power and energy consumption associated with different functions executed by the HydraGNN code during data pre-load and training Restructuring of previous examples and inclusion of new sets of examples to illustrate the download, preprocess, and training of HydraGNN models on new large-scale open-source datasets for atomistic materials modeling (e.g., Alexandria, Transition1x, OMat24, OMol25)

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2020

Materials Data on WCl5 by Materials Project

WCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six WCl5 clusters. In two of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are four shorter (2.28 Å) and two longer (2.54 Å) W–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. Both Cl–W bond lengths are 2.54 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In four of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3SiTe3 by Materials Project

(Tl)3SiTe3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve thallium molecules and two SiTe3 clusters. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.53–2.55 Å. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Si–Te bond lengths. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReNCl4O3 by Materials Project

ReNO3Cl4 is alpha Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ReNO3Cl4 clusters. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.29–2.93 Å. N5+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. Both Re–O bond lengths are 1.72 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.61 Å. N5+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlP3(NCl3)3 by Materials Project

AlP3(NCl3)3 is beta Np structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of four AlP3(NCl3)3 clusters. In two of the AlP3(NCl3)3 clusters, Al3+ is bonded to one N3- and three Cl1- atoms to form AlNCl3 tetrahedra that share corners with two equivalent PN2Cl2 tetrahedra. The Al–N bond length is 2.02 Å. There are one shorter (2.13 Å) and two longer (2.14 Å) Al–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. There are one shorter (1.99 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one AlNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.01 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two equivalent 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 Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In two of the AlP3(NCl3)3 clusters, Al3+ is bonded to one N3- and three Cl1- atoms to form AlNCl3 tetrahedra that share corners with two equivalent PN2Cl2 tetrahedra. The Al–N bond length is 2.03 Å. There are two shorter (2.13 Å) and one longer (2.14 Å) Al–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one AlNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. There is one 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 trigonal planar geometry to one Al3+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 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 Al3+ 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 Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH16RuN10ClO10 by Materials Project

RuH(NO2)5CoN5H15Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CoN5H15Cl clusters and four RuH(NO2)5 clusters. In each CoN5H15Cl cluster, Co2+ is bonded in an octahedral geometry to five N+0.20- and one Cl1- atom. There are a spread of Co–N bond distances ranging from 1.95–1.99 Å. The Co–Cl bond length is 2.31 Å. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom. In each RuH(NO2)5 cluster, Ru5+ is bonded in an octahedral geometry to five N+0.20- and one O2- atom. There are a spread of Ru–N bond distances ranging from 1.77–2.15 Å. The Ru–O bond length is 1.98 Å. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a linear geometry to one Ru5+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ru5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH9(NCl)3 by Materials Project

InH12(N2Cl)2InH6(NCl2)2 is Protactinium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InH12(N2Cl)2 cluster and one InH6(NCl2)2 cluster. In the InH12(N2Cl)2 cluster, In3+ is bonded in an octahedral geometry to four N3- and two equivalent Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) In–N bond lengths. Both In–Cl bond lengths are 2.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one In3+ atom. In the InH6(NCl2)2 cluster, In3+ is bonded in an octahedral geometry to two equivalent N3- and four Cl1- atoms. Both In–N bond lengths are 2.24 Å. There are two shorter (2.58 Å) and two longer (2.60 Å) In–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH9(BrN)3 by Materials Project

CrH6(NBr2)2CrH12(N2Br)2 is Protactinium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CrH12(N2Br)2 cluster and one CrH6(NBr2)2 cluster. In the CrH12(N2Br)2 cluster, Cr3+ is bonded in an octahedral geometry to four N3- and two equivalent Br1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Cr–N bond lengths. Both Cr–Br bond lengths are 2.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a single-bond geometry to one Cr3+ atom. In the CrH6(NBr2)2 cluster, Cr3+ is bonded in an octahedral geometry to two equivalent N3- and four Br1- atoms. Both Cr–N bond lengths are 2.12 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Br bond lengths. N3- is bonded to one Cr3+ and three H1+ atoms to form distorted corner-sharing NCrH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Au3N3(Cl6O)2 by Materials Project

(AuCl4)4(AuN2(OCl2)2)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight AuCl4 clusters, and four AuN2(OCl2)2 clusters. In each AuCl4 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.30–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each AuN2(OCl2)2 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.31 Å. N+2.33+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.48 Å. O2- is bonded in a single-bond geometry to one N+2.33+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Au3+ and one N+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuN2O11 by Materials Project

(PuO4)2(NO3)4O2 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules, two water molecules, and two PuO4 clusters. In one of the PuO4 clusters, Pu is bonded in a square co-planar geometry to four equivalent O atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Pu–O bond length. O is bonded in a single-bond geometry to one Pu atom. In one of the PuO4 clusters, Pu is bonded in a square co-planar geometry to four equivalent O atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Pu–O bond length. O is bonded in a single-bond geometry to one Pu atom.

36 MATERIALS SCIENCE↗