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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Coupled Cluster Study of the Interactions of AnO 2 , AnO 2 + , and AnO 2 2+ (An = U, Np) with N 2 and CO

We report thermochemical and spectroscopic properties for actinyl complexes involving UO 2 2+/1+/0 and NpO 2 2+/1+/0 with N 2 and CO, together with the UO 2 -O 2 , UO 2 + -O 2 , and UO 2 + -NO complexes, have been studied for the first time using an accurate composite coupled cluster approach. Two general bonding motifs were investigated, end-on (η 1 ) and side-on (η 2 ) relative to the metal center of the actinyls. For end-on CO complexes, both C-coordinated (An-C) and O-coordinated (An-O) structures were examined, with the former always being lower in energy. All of the η 1 complexes were calculated to be stable, with dissociation energies ranging from 2 to 36 kcal/mol, except for that of UO 2 + -O 2 (the η 1 orientation for UO 2 + -NO was not amenable to single reference coupled cluster). In agreement with a previous study, the η 2 structure for UO 2 + -O 2 was calculated to be relatively strongly bound, by 22.3 kcal/mol in this work. The closely related NO complex, however, had a calculated dissociation energy of just 4.0 kcal/mol. The binding energy of O 2 to neutral UO 2 in a η 2 orientation was calculated to be very strong, 75.4 kcal/mol, and strongly resembled a UO 2 + (O 2 – ) complex at equilibrium. The N–N and C–O bonds were found to be somewhat activated for all the side-on (η 2 ) neutral An(IV) complexes, with stretching frequencies of N 2 or CO being red-shifted by as much as 480 cm –1 with a 0.06 Å bond length elongation. Dissociation energies for the η 1 complexes are strongly correlated with the extent of electron transfer from ligand to actinyl. The nature of bonding in the actinyl complexes is examined using natural resonance theory (NRT). The correlation between bonding motif and small molecule activation is in agreement with experiments in condensed phases.

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

ENSO-Induced Teleconnection: Process-Oriented Diagnostics to Assess Rossby Wave Sources and Ambient Flow Properties in Climate Models

Climate model fidelity in representing ENSO-induced teleconnection is assessed with process-oriented diagnostics that examine a chain of processes, from equatorial Pacific precipitation to the midlatitude circulation pattern over the Pacific–North American regions. Such processes are rarely addressed during model development. Using an upper-tropospheric divergent level, local vorticity gradient of the ambient zonal flow (∂ 2 U¯/∂y 2 ) and a restoring force for Rossby waves (β * ) are estimated, the equivalent barotropic vorticity equation is solved, and an anomalous Rossby wave source (RWS') quantified. The analysis is applied to AMIP5 and AMIP6 simulations. For a realistic circulation response representation, the hypothesis that models accurately represent the strength and location of RWS', and spatial variations in β * is tested. Compared to AMIP5, in AMIP6 there are clear improvements in representing RWS' and β * . To validate the hypothesis, the analysis identifies two metrics: spatially coherent RWS' in the subtropical North Pacific, and longitudes of negative β * over the western-central North Pacific. By projecting these metrics in two and three-dimensional views, improvements or degradations in model versions are apparent. If a model’s fidelity in representing ∂ 2 U¯/∂y 2 and RWS' are compromised, then radiated Rossby waves are reflected more equatorward, resulting in zonally elongated circulation anomalies over the central North Pacific. Thus, during climate model development, applying this analysis frequently will keep a regular check on the fidelity of the modeled response to anomalous El Niño convection in conjunction with changing model ambient flow dependencies. As a result, this analysis is intended to form a process-oriented diagnostics package, a community contribution to the NOAA Model Diagnostics Task Force.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

3d N=4 Bootstrap and Mirror Symmetry

We investigate the non-BPS realm of 3d {N} = 4 N = 4 superconformal field theory by uniting the non-perturbative methods of the conformal bootstrap and supersymmetric localization, and utilizing special features of 3d {N} = 4 N = 4 theories such as mirror symmetry and a protected sector described by topological quantum mechanics (TQM). Supersymmetric localization allows for the exact determination of the conformal and flavor central charges, and the latter can be fed into the mini-bootstrap of the TQM to solve for a subset of the OPE data. We examine the implications of the Z_2 Z 2 mirror action for the SCFT single- and mixed-branch crossing equations for the moment map operators, and apply numerical bootstrap to obtain universal constraints on OPE data for given flavor symmetry groups. A key ingredient in applying the bootstrap analysis is the determination of the mixed-branch superconformal blocks. Among other results, we show that the simplest known self-mirror theory with SU(2) \times SU(2) S U ( 2 ) × S U ( 2 ) flavor symmetry saturates our bootstrap bounds, which allows us to extract the non-BPS data and examine the self-mirror Z_2 Z 2 symmetry thereof.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Entanglement maximization and mirror symmetry in two-Higgs-doublet models

We consider 2-to-2 scatterings of Higgs bosons in a CP-conserving two-Higgs-doublet model (2HDM) and study the implication of maximizing the entanglement in the flavor space, where the two doublets Φ a , a = 1, 2, can be viewed as a qubit: Φ 1 = |0⟩ and Φ 2 = |1⟩. More specifically, we compute the scattering amplitudes for Φ a Φ b → Φ c Φ d and require the outgoing flavor entanglement to be maximal for a full product basis such as the computational basis, which consists of {|00⟩, |01⟩, |10⟩, |11⟩}. In the unbroken phase and turning off the gauge interactions, entanglement maximization results in the appearance of an U(2) × U(2) global symmetry among the quartic couplings, which in general is broken softly by the mass terms. Interestingly, once the Higgs bosons acquire vacuum expectation values, maximal entanglement enforces an exact U(2) × U(2) symmetry, which is spontaneously broken to U(1) × U(1). As a byproduct, this gives rise to Higgs alignment as well as to the existence of 6 massless Nambu-Goldstone bosons. The U(2) × U(2) symmetry can be gauged to lift the massless Goldstones, while maintaining maximal entanglement demands the presence of a discrete Z 2 symmetry interchanging the two gauge sectors. The model is custodially invariant in the scalar sector, and the inclusion of fermions requires a mirror dark sector, related to the standard one by the Z 2 symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Bridging the Transuranics with Uranium(IV) Sulfate Aqueous Species and Solid Phases

Isolating isomorphic compounds of tetravalent actinides (i.e., Th IV , U IV , Np IV , and Pu IV ) improve our understanding of the bonding behavior across the series, in addition to their relationship with tetravalent transition metals (Zr and Hf) and lanthanides (Ce). Similarities between these tetravalent metals are particularly illuminated in their hydrolysis and condensation behavior in aqueous systems, leading to polynuclear clusters typified by the hexamer [M IV 6 O 4 (OH) 4 ] 12+ building block. Prior studies have shown the predominance and coexistence of smaller species for Th IV (monomers, dimers, and hexamers) and larger species for U IV , Np IV , and Pu IV (including 38-mers and 70-mers). We show here that aqueous uranium(IV) sulfate also displays behavior similar to that of Th IV (and Zr IV ) in its isolated solidphase and solution speciation. Two single-crystal X-ray structures are described: a dihydroxide-bridged dimer (U 2 ) formulated as U 2 (OH) 2 (SO 4 ) 3 (H 2 O) 4 and a monomer-linked hexamer framework (U-U 6 ) as (U(H 2 O) 3.5 ) 2 U 6 O 4 (OH) 4 (SO 4 ) 10 (H 2 O) 9 . These structures are similar to those previously described for ThIV. Moreover, cocrystallization of monomer and dimer and of dimer and monomer–hexamer phases for both Th IV (prior) and U IV (current) indicates the coexistence of these species in solution. Because it was not possible to effectively study the sulfate-rich solutions via X-ray scattering from which U 2 and U-U 6 crystallized, we provide a parallel solution speciation study in low sulfate conditions, as a function of the pH. Raman spectroscopy, UV–vis spectroscopy, and small-angle X-ray scattering of these show decreasing sulfate binding, increased hydrolysis, increased species size, and increased complexity, with increasing pH. Furthermore, this study describes a bridge across the first half the actinide series, highlighting U IV similarities to Th IV , in addition to the previously known similarities to the transuranic elements.

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

Materials Data on U(PS3)2 by Materials Project

U(PS3)2 crystallizes in the tetragonal P4_2/m space group. The structure is one-dimensional and consists of one U(PS3)2 ribbon oriented in the (0, 0, 1) direction. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.98 Å) U–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one U4+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dimerization and ring-opening in bis(diisopropylamino)cyclopropenylidene (BAC) mediated by [U(NR 2 ) 3 (CCPh)] (R = SiMe 3 )

Here the addition of 2 equiv. of bis(diisopropylamino)cyclopropenylidene (BAC) to [U(NR 2 ) 3 (CCPh)] (1, R = SiMe 3 ), in Et 2 O, results in formation of [cyclo-N(iPr)C(Me) 2 CH(NiPr 2 )C{[double bond, length as m-dash]CHC 3 (NiPr 2 ) 2 }][U(NR 2 ) 2 (N(SiMe 3 )SiMe 2 CH 2 )(CCPh)] (2) in moderate isolated yield. Complex 2 is the result of coupling and protonation of two BAC molecules, where complex 1 contributes the required proton. It was characterized by NMR spectroscopy and X-ray crystallography and represents a new mode of reactivity of the cyclopropenylidene fragment.

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

Materials Data on U(Al10Cr)2 by Materials Project

U(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to four equivalent Cr and twelve equivalent Al atoms. All U–Cr bond lengths are 3.17 Å. All U–Al bond lengths are 3.16 Å. Cr is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Al atoms. All Cr–Al bond lengths are 3.08 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form a mixture of distorted face, edge, and corner-sharing AlAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.59–2.93 Å. In the second Al site, Al is bonded to twelve Al atoms to form a mixture of face, edge, and corner-sharing AlAl12 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the third Al site, Al is bonded to one U, two equivalent Cr, and nine Al atoms to form a mixture of distorted face, edge, and corner-sharing AlUAl9Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.63–3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Ru)2 by Materials Project

U(RuZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.08 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ru cuboctahedra, and faces with six equivalent ZnUZn10Ru cuboctahedra. There are six shorter (2.52 Å) and six longer (2.77 Å) Ru–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.03 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.81 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ru, and ten Zn atoms to form distorted ZnUZn10Ru cuboctahedra that share corners with fifteen equivalent ZnUZn10Ru cuboctahedra, edges with two equivalent ZnUZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ru cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Co)2 by Materials Project

U(CoZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.04 Å) and twelve longer (3.10 Å) U–Zn bond lengths. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with six equivalent CoZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Co cuboctahedra, and faces with six equivalent ZnUZn10Co cuboctahedra. There are six shorter (2.49 Å) and six longer (2.73 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.00 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.77 Å. In the third Zn site, Zn is bonded to one U, one Co, and ten Zn atoms to form distorted ZnUZn10Co cuboctahedra that share corners with fifteen equivalent ZnUZn10Co cuboctahedra, edges with two equivalent ZnUZn10Co cuboctahedra, edges with three equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Co cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Rh)2 by Materials Project

U(RhZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.09 Å) and twelve longer (3.11 Å) U–Zn bond lengths. Rh is bonded to twelve Zn atoms to form RhZn12 cuboctahedra that share corners with six equivalent RhZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Rh cuboctahedra, and faces with six equivalent ZnUZn10Rh cuboctahedra. There are six shorter (2.53 Å) and six longer (2.80 Å) Rh–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.03 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Rh and six equivalent Zn atoms. There are two shorter (2.69 Å) and four longer (2.83 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Rh, and ten Zn atoms to form distorted ZnUZn10Rh cuboctahedra that share corners with fifteen equivalent ZnUZn10Rh cuboctahedra, edges with two equivalent ZnUZn10Rh cuboctahedra, edges with three equivalent RhZn12 cuboctahedra, a faceface with one RhZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Rh cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Ir)2 by Materials Project

U(IrZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. All U–Zn bond lengths are 3.09 Å. Ir is bonded to twelve Zn atoms to form IrZn12 cuboctahedra that share corners with six equivalent IrZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ir cuboctahedra, and faces with six equivalent ZnUZn10Ir cuboctahedra. There are six shorter (2.53 Å) and six longer (2.83 Å) Ir–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ir and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.84 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ir, and ten Zn atoms to form distorted ZnUZn10Ir cuboctahedra that share corners with fifteen equivalent ZnUZn10Ir cuboctahedra, edges with two equivalent ZnUZn10Ir cuboctahedra, edges with three equivalent IrZn12 cuboctahedra, a faceface with one IrZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ir cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A guided ion beam investigation of UO 2 + thermodynamics and f orbital participation: Reactions of U + + CO 2 , UO + + O 2 , and UO + + CO

A guided ion beam tandem mass spectrometer was employed to study the reactions of U + + CO 2 , UO + + O 2 , and the reverse of the former, UO + + CO. Reaction cross sections as a function of kinetic energy over about a three order of magnitude range were studied for all systems. The reaction of U + + CO 2 proceeds to form UO + + CO with an efficiency of 118% ± 24% as well as generating UO 2 + + C and UCO + + O. The reaction of UO + + O 2 forms UO 2 + in an exothermic, barrierless process and also results in the collision-induced dissociation of UO + to yield U + . In the UO + + CO reaction, the formation of UO 2 + in an endothermic process is the dominant reaction, but minor products of UCO + + O and U + + (O + CO) are also observed. Analysis of the kinetic energy dependences observed provides the bond energies, D 0 (U + –O) = 7.98 ± 0.22 and 8.05 ± 0.14 eV, D 0 (U + –CO) = 0.73 ± 0.13 eV, and D 0 (OU + –O) = 7.56 ± 0.12 eV. The values obtained for D 0 (U + –O) and D 0 (OU + –O) agree well with the previously reported literature values. To our knowledge, this is the first experimental measurement of D 0 (U + –CO). Furthermore, an analysis of the oxide bond energies shows that participation of 5f orbitals leads to a substantial increase in the thermodynamic stability of UO 2 + relative to ThO 2 + and especially transition metal dioxide cations.

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

Materials Data on U(GePt)2 by Materials Project

U(PtGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Ge atoms. All U–Pt bond lengths are 3.30 Å. All U–Ge bond lengths are 3.32 Å. Pt is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Pt–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(FeP)2 by Materials Project

U(FeP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent P atoms. All U–Fe bond lengths are 3.01 Å. All U–P bond lengths are 2.93 Å. Fe is bonded to four equivalent U and four equivalent P atoms to form a mixture of distorted edge, face, and corner-sharing FeU4P4 tetrahedra. All Fe–P bond lengths are 2.23 Å. P is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Fe, and one P atom. The P–P bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Cr3P2)2 by Materials Project

U(Cr3P2)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. U is bonded to six Cr and six P atoms to form distorted UCr6P6 cuboctahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with eight CrU2P4 tetrahedra, and faces with two equivalent UCr6P6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.01 Å) U–Cr bond lengths. There are four shorter (2.84 Å) and two longer (2.87 Å) U–P bond lengths. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with two equivalent UCr6P6 cuboctahedra, corners with ten CrU2P4 tetrahedra, edges with three equivalent UCr6P6 cuboctahedra, edges with five equivalent CrU2P4 tetrahedra, and faces with two CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.33–2.35 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.39–2.41 Å. In the third Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Cr–P bond lengths. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.39 Å) and one longer (2.48 Å) Cr–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GePt)2 by Materials Project

U(PtGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are four shorter (3.28 Å) and four longer (3.33 Å) U–Pt bond lengths. There are four shorter (3.26 Å) and four longer (3.33 Å) U–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent U and four equivalent Ge atoms to form distorted PtU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Pt4 tetrahedra, edges with two equivalent GeU4Pt4 tetrahedra, edges with four equivalent PtU4Ge4 tetrahedra, and faces with four equivalent PtU4Ge4 tetrahedra. All Pt–Ge bond lengths are 2.55 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.41 Å) and four longer (2.51 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Pt atoms to form distorted GeU4Pt4 tetrahedra that share corners with twelve equivalent PtU4Ge4 tetrahedra, edges with two equivalent PtU4Ge4 tetrahedra, edges with four equivalent GeU4Pt4 tetrahedra, and faces with four equivalent GeU4Pt4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Ni2P)2 by Materials Project

U(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. U is bonded to twelve equivalent Ni and six equivalent P atoms to form distorted face-sharing UNi12P6 octahedra. There are eight shorter (3.07 Å) and four longer (3.09 Å) U–Ni bond lengths. There are two shorter (2.80 Å) and four longer (2.83 Å) U–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent U and three equivalent P atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗