New CC 0 π GENIE model tune for MicroBooNE
Not Available
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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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.
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Rapidly Viable Sustained Grid
Rapid recovery of power flow, possibly after a blackout, is a crucial need arising in scenarios that are increasingly becoming more frequent; here, solutions for rapid viability of power while the grid is being restored are urgently needed to keep critical infrastructure (CI) online. Increasingly, after the initial recovery phase, sustenance of reliable power requires assistive services to the grid for long periods of time. Even though the need is urgent, there is only sparse effort present toward a comprehensive framework/strategy for making power rapidly viable with an emphasis on sustained grid ancillary services; which is the focus of this proposal. The proposed concept envisions four phases. In the first phase, when a large portion of power is disrupted (see Figure 1(a)), emphasis is on bringing CI online with the objective of maximizing the time horizon of power viability using resources available at the CI. In the second phase (Figure 1(b)), neighborhood resources are tightly coordinated that forms the CI’s central-core (CC) to provide guaranteed viability of CI over a longer horizon. In the third phase, self-organizing power networks are expanded in a distributed layer supporting the central-core (Figure 1(c)). In the fourth phase, separate CI-networks coalesce and are controlled in a coordinated fashion to provide grid ancillary services (AS), such as primary frequency control and enhancing grid resiliency. With time, system efficiencies and penetration of renewables increase, while the time-horizon of guaranteed sustenance of CI is maximized. Under proposed work, the concept will be instantiated with a focus on medical centers as CI. Comprehensive power hardware in the loop strategies and emulated field tests will guide and validate devised solutions. A strong T2M effort to commercialize resulting technology is outlined. The proposed technology will be transformative for the grid. It will fundamentally change the way large contingencies are managed where power systems and critical infrastructure transition from being fragile to being robust using intelligent, self-organizing control for coordinating resources, enhanced resiliency and use of sustainable energy sources.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Materials Data on Hg2C3I5N by Materials Project
(HgI2)2C3NI crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four C3NI clusters and four HgI2 ribbons oriented in the (0, 0, 1) direction. In each C3NI cluster, there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one C+1.33+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.30 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one C+1.33+ and one I1- atom. The C–I bond length is 1.97 Å. N3- is bonded in a linear geometry to two C+1.33+ atoms. I1- is bonded in a single-bond geometry to one C+1.33+ atom. In each HgI2 ribbon, Hg2+ is bonded in a distorted T-shaped geometry to three I1- atoms. There are a spread of Hg–I bond distances ranging from 2.64–3.18 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms.
36 MATERIALS SCIENCE↗
Study of the doubly charmed tetraquark $\mathrm{T}$ $^+_{cc}$
Quantum chromodynamics, the theory of the strong force, describes interactions of coloured quarks and gluons and the formation of hadronic matter. Conventional hadronic matter consists of baryons and mesons made of three quarks and quark-antiquark pairs, respectively. Particles with an alternative quark content are known as exotic states. Here a study is reported of an exotic narrow state in the D 0 D 0 π + mass spectrum just below the D *+ D 0 mass threshold produced in proton-proton collisions collected with the LHCb detector at the Large Hadron Collider. The state is consistent with the ground isoscalar T$^{+}_{cc}$ tetraquark with a quark content of cc$\bar{u}\bar{d}$ and spin-parity quantum numbers J P = 1 + . Study of the DD mass spectra disfavours interpretation of the resonance as the isovector state. The decay structure via intermediate off-shell D *+ mesons is consistent with the observed D 0 π+ mass distribution. To analyse the mass of the resonance and its coupling to the D*D system, a dedicated model is developed under the assumption of an isoscalar axial-vector T$^{+}_{cc}$ state decaying to the D*D channel. Using this model, resonance parameters including the pole position, scattering length, effective range and compositeness are determined to reveal important information about the nature of the T$^{+}_{cc}$ state. In addition, an unexpected dependence of the production rate on track multiplicity is observed.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Materials Data on Fe(CO)5 by Materials Project
Fe(CO)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four iron molecules.
36 MATERIALS SCIENCE↗
LQCD NN S-wave @ SU(3) on C103
This data contains lattice QCD data files for one- and two-nucleon correlation functions on the C103 ensemble. It also contains lattice QCD data sets needed to compute the HAL QCD potential on the same configurations. 'LQCD NN S-wave @ SU(3) on C103' Copyright (c) 2025, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy). All rights reserved. This work is openly licensed via CC BY 4.0.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Materials Data on H6C(SN)2 by Materials Project
CNH2S2NH4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules and eight dithiocarbamic acid molecules.
36 MATERIALS SCIENCE↗
Activation of methane by U + studied by guided ion beam tandem mass spectrometry and quantum chemistry
Reaction pathways of all products formed in the U + + CH 4 (CD 4 ) reaction were explored as a function of kinetic energy using guided ion beam tandem mass spectrometry and quantum chemical calculations. UH + , UC + , UCH + , UCH 2 + , and UCH 3 + (and their perdeuterated analogues) are formed in endothermic reactions. In both systems, the UCH 2 + (UCD 2 + ) dehydrogenated product was the dominant product in the low-energy region, whereas the UH + (UD + ) hydride product became predominant at high energies. The kinetic energy behavior of the various products is consistent with a common intermediate of H–U + –CH 3 (D–U + –CD 3 ). Here, the kinetic energy dependence of all product cross sections was modeled to obtain experimental bond dissociation energies at 0 K (in eV): D 0 (U + –H) = 2.42 ± 0.10, D 0 (U + –C) = 3.95 ± 0.12, D 0 (U + –CH) = 4.91 ± 0.09, D 0 (U + –CH 2 ) = 4.11 ± 0.04, and D 0 (U + –CH 3 ) = 2.41 ± 0.09. Quantum chemical calculations using the UCCSD(T) and UB3LYP approaches with the cc-pwCVXZ-PP basis set with MDF-60 pseudopotential for U + and the aug-cc-pCVXZ and aug-cc-pVXZ (X = T, Q) basis set for carbon and hydrogen, respectively, validate the experimental bond dissociation energies and outline the potential energy surface for all reactions observed. In addition, spin–orbit corrections of the bond energies for all products were calculated at a CASSCF-CASPT2-RASSI level.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions
A relativistic core–valence-separated equation-of-motion coupled cluster (CVS-EOM-CC) study of chlorine L 2,3 -edge X-ray absorption near-edge structure (XANES) spectra using CH 3 Cl and CH 2 ICl as representative molecules is reported. The nearly identical intensity for the main features in the L 2 - and L 3 -edge XANES spectra is attributed to multiplet effects and the overlap between core–valence and core Rydberg transitions. The multiplet effects originating from the interaction between the core hole and the C–Cl σ* orbitals account for around half of the deviation of the L 3 and L 2 intensity ratio from the 2:1 ratio of the numbers of 2p 3/2 and 2p 1/2 electrons. The 2p 3/2 → 4s core Rydberg transitions are shown to overlap with the 2p 1/2 → σ* transitions and contribute to the other half of the intensity anomaly. Here, we demonstrate that triple excitations in CVS-EOM-CC calculations play important roles in accurate simulation of the overlap between the 2p 1/2 → σ* and 2p 3/2 → 4s transitions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: All Rovibrational Mode Quenching of Water Due to the H Impact on a Six-Dimensional Potential Energy Surface
The rovibrational level populations, and subsequent emission in various astrophysical environments, are driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of approximations. We present a numerically exact calculation for the rovibrational quenching for all water vibrational modes due to collisions with atomic hydrogen. The scattering theory implements a quantum close-coupling (CC) method on a high level ab initio six-dimensional (6D) potential energy surface (PES). Total rovibrational quenching cross sections for excited bending levels were compared with earlier results on a 4D PES with the rigid-bender closecoupling (RBCC) approximation. General agreement between 6D-CC and 4DRBCC calculations are found, but differences are evident including the energy and amplitude of low-energy orbiting resonances. Quenching cross sections from the symmetric and asymmetric stretch modes are provided for the first time. The current 6D-CC calculation provides accurate inelastic data needed for astrophysical modeling.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Materials Data on Cu4H24C13N7Cl by Materials Project
Cu4C5N5Cl(N(CH3)4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one Cu4C5N5Cl framework. In the Cu4C5N5Cl framework, there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two C+0.46- and two N3- atoms to form edge-sharing CuC2N2 tetrahedra. There are one shorter (1.99 Å) and one longer (2.12 Å) Cu–C bond lengths. There is one shorter (1.94 Å) and one longer (1.95 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.90 Å. The Cu–Cl bond length is 2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.89 Å. The Cu–Cl bond length is 2.34 Å. In the fourth Cu1+ site, Cu1+ is bonded to three C+0.46- and one N3- atom to form edge-sharing CuC3N tetrahedra. There are a spread of Cu–C bond distances ranging from 1.91–2.13 Å. The Cu–N bond length is 1.95 Å. There are five inequivalent C+0.46- sites. In the first C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.
36 MATERIALS SCIENCE↗
photoD with Rubin ’s Data Preview 1: First stellar photometric distances and faint blue star deficits
Aims. We investigate the utility of Rubin’s Data Preview 1 (DP1) for estimating stellar number density profiles across the Milky Way halo. Methods. We used stellar broad-band near-UV to near-IR ugrizy photometry released in Rubin’s DP1 to estimate distance and metallicity for blue main sequence stars brighter than r = 24 in three ~1.1 sq. deg. fields at southern Galactic latitudes. Results. Compared to TRILEGAL simulations of the Galaxy’s stellar content, we found a likely deficit of blue main sequence turn-off stars with 22 < r < 24. We interpreted this discrepancy as a signature of a steeper halo number density profile at galactocentric distances 10–50 kpc than the canonical ~1/r 3 profile assumed in TRILEGAL simulations. Conclusions. This interpretation is consistent with earlier suggestions based on observations of more luminous, but much less numerous, evolved stellar populations, along with a few pencil beam surveys of blue main sequence stars in the northern sky. These results bode well for the future Galactic halo exploration with Rubin’s Legacy Survey of Space and Time (LSST).
Galaxy: fundamental parameters↗
PIO Tools
This is a set of utilities for reading and manipulating PIO files written in python and C++. These files are intended to be building blocks for other scripts / programs that will use them to do great things. The PIO format itself is described in LA-UR-05-7425 at page 102 and embodied in code LA-CC-05-052. In addition to reading the raw PIO files, the bundled utilities will expand variable that use a compressed sparse row notation
Swaminarayan, Sriram↗
Materials Data on SbH3C2(O2F3)2 by Materials Project
CHO2CSbH2(OF3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four formic acid molecules and four CSbH2(OF3)2 clusters. In each CSbH2(OF3)2 cluster, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on As2H2CCl4 by Materials Project
CAs2H2Cl4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve methylenebis(dichloroarsine) molecules. C2+ is bonded in a distorted tetrahedral geometry to two As and two H1+ atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) C–As bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to one C2+ and two Cl1- atoms. There are one shorter (2.22 Å) and one longer (2.25 Å) As–Cl bond lengths. In the second As site, As is bonded in a 3-coordinate geometry to one C2+ and two Cl1- atoms. There are one shorter (2.22 Å) and one longer (2.24 Å) As–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one As atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one As atom.
36 MATERIALS SCIENCE↗
Materials Data on H14C3NCl5 by Materials Project
(C3H7NH3)2(HCl)8Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, sixteen hydrochloric acid molecules, and four trimethylazanium molecules.
36 MATERIALS SCIENCE↗
Materials Data on Co8C24(SO7)3 by Materials Project
Co3C10O9Co5C14(SO4)3 is alpha La structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Co3C10O9 clusters and four Co5C14(SO4)3 clusters. In each Co3C10O9 cluster, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.77–1.92 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. There are ten inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a 3-coordinate geometry to three Co2+ atoms. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Co5C14(SO4)3 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.78–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the fourth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.88 Å. The Co–S bond length is 2.34 Å. In the fifth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.89 Å. The Co–S bond length is 2.34 Å. There are fourteen inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted trigonal planar geometry to one Co2+ and two S2- atoms. Both C–S bond lengths are 1.74 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to two Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a 1-coordinate geometry to two Co2+ and one S2- atom. The C–S bond length is 1.75 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
36 MATERIALS SCIENCE↗
Materials Data on YH24C9(N3O4)3 by Materials Project
YC9H24(N3O4)3 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four YC9H24(N3O4)3 clusters. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. There are nine inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.27 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are twenty-four 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N3- atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N3- atom.
36 MATERIALS SCIENCE↗