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DOE OSTI2020

Materials Data on Np2InPt2 by Materials Project

Np2Pt2In crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Np sites. In the first Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.84–2.99 Å. All Np–In bond lengths are 3.40 Å. In the second Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.81–2.98 Å. All Np–In bond lengths are 3.39 Å. In the third Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.84–2.99 Å. All Np–In bond lengths are 3.39 Å. In the fourth Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.81–2.96 Å. There are two shorter (3.39 Å) and two longer (3.40 Å) Np–In bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six Np and two In atoms. There are one shorter (2.99 Å) and one longer (3.03 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six Np, one Pt, and two In atoms. The Pt–Pt bond length is 2.89 Å. There are one shorter (3.01 Å) and one longer (3.03 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded in a 9-coordinate geometry to six Np, one Pt, and two In atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Pt–In bond lengths. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to six Np and two In atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to eight Np and four Pt atoms to form a mixture of distorted corner and face-sharing InNp8Pt4 cuboctahedra. In the second In site, In is bonded to eight Np and four Pt atoms to form a mixture of distorted corner and face-sharing InNp8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2Cr3(NO4)4 by Materials Project

Np2Cr3O16(N2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight ammonia molecules and one Np2Cr3O16 sheet oriented in the (0, 1, 1) direction. In the Np2Cr3O16 sheet, there are two inequivalent Np+6.50+ sites. In the first Np+6.50+ site, Np+6.50+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra, an edgeedge with one NpO7 pentagonal bipyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.45 Å. In the second Np+6.50+ site, Np+6.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.77–2.63 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Np+6.50+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Np+6.50+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np+6.50+ and one Cr5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Np+6.50+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Np+6.50+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np+6.50+ and one Cr5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np+6.50+ and one Cr5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpFe(OF2)3 by Materials Project

NpFe(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Fe–O bond lengths are 1.67 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Np atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNp by Materials Project

CaNp is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ca and six equivalent Np atoms to form CaCa6Np6 cuboctahedra that share corners with twelve CaCa6Np6 cuboctahedra, edges with twelve CaCa6Np6 cuboctahedra, edges with twelve equivalent NpCa6Np6 cuboctahedra, faces with six equivalent CaCa6Np6 cuboctahedra, and faces with twelve equivalent NpCa6Np6 cuboctahedra. All Ca–Ca bond lengths are 3.39 Å. All Ca–Np bond lengths are 3.69 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six Np atoms to form CaCa6Np6 cuboctahedra that share corners with five equivalent NpCa6Np10 cuboctahedra, corners with twelve CaCa6Np6 cuboctahedra, edges with ten NpCa6Np6 cuboctahedra, edges with twelve CaCa6Np6 cuboctahedra, faces with six equivalent CaCa6Np6 cuboctahedra, and faces with fifteen NpCa6Np6 cuboctahedra. All Ca–Ca bond lengths are 3.39 Å. All Ca–Np bond lengths are 3.69 Å. In the third Ca site, Ca is bonded to six equivalent Ca and six Np atoms to form CaCa6Np6 cuboctahedra that share corners with five equivalent NpCa6Np10 cuboctahedra, corners with twelve CaCa6Np6 cuboctahedra, edges with ten NpCa6Np6 cuboctahedra, edges with twelve CaCa6Np6 cuboctahedra, faces with six equivalent CaCa6Np6 cuboctahedra, and faces with fifteen NpCa6Np6 cuboctahedra. All Ca–Ca bond lengths are 3.39 Å. All Ca–Np bond lengths are 3.69 Å. There are two inequivalent Np sites. In the first Np site, Np is bonded to six Ca and six equivalent Np atoms to form NpCa6Np6 cuboctahedra that share corners with twelve NpCa6Np6 cuboctahedra, edges with twelve CaCa6Np6 cuboctahedra, edges with twelve NpCa6Np6 cuboctahedra, faces with six equivalent NpCa6Np6 cuboctahedra, and faces with twelve CaCa6Np6 cuboctahedra. All Np–Np bond lengths are 3.39 Å. In the second Np site, Np is bonded to six Ca and ten equivalent Np atoms to form NpCa6Np10 cuboctahedra that share corners with ten CaCa6Np6 cuboctahedra, corners with twelve NpCa6Np6 cuboctahedra, edges with eight CaCa6Np6 cuboctahedra, edges with sixteen NpCa6Np6 cuboctahedra, faces with sixteen equivalent NpCa6Np10 cuboctahedra, and faces with eighteen CaCa6Np6 cuboctahedra. There are a spread of Np–Np bond distances ranging from 3.39–6.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpNi(OF2)3 by Materials Project

NpNi(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 7-coordinate geometry to one O and six F atoms. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. In the second Np site, Np is bonded in a 7-coordinate geometry to one O and six F atoms. The Np–O bond length is 1.81 Å. There are two shorter (2.06 Å) and four longer (2.18 Å) Np–F bond lengths. Ni is bonded in an octahedral geometry to two O and four F atoms. Both Ni–O bond lengths are 1.85 Å. There are a spread of Ni–F bond distances ranging from 2.09–2.11 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Np atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The crystal and coordination chemistry of neptunium in all its oxidation states: An expanded structural hierarchy of neptunium compounds

We report structures of 388 neptunium-bearing crystal structures are sorted into an expanded structural hierarchy and examined. The majority of structures contain Np(V) (149), Np(VI) (99), or Np(IV) (91) whereas structures containing Np(II), Np(III), Np(VII), or more than one oxidation state are rare. Coordination geometry of Np(V) and Np(VI) compounds is dominated by the approximately linear neptunyl cation. Actinyl–actinyl interactions (AAIs) are most prevalent in Np(V) compounds and are observed in 48% of these extended structures. Prismatic coordination geometries are commonly observed in Np(IV) compounds. Np(III) organometallic complexes display a variety of coordination modes. Coordination chemistry of Np(VII) compounds is dominated by the tetra-oxido core. Updated average bond length values are provided for Np(IV), Np(V), Np(VI), and Np(VII) compounds and updated bond valence parameters for Np(IV) are reported. A graphical notation system for neptunyl structures coordinated by organic ligands was developed to facilitate discussion and identify similarities between neptunyl compounds coordinated by oxyanions and neptunyl compounds coordinated by organic ligands.

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

Materials Data on Np2Co17 by Materials Project

Np2Co17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Np–Co bond distances ranging from 2.80–3.16 Å. In the second Np site, Np is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Np–Co bond distances ranging from 2.75–3.05 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Np and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.67 Å. In the second Co site, Co is bonded to two equivalent Np and ten Co atoms to form CoNp2Co10 cuboctahedra that share corners with fourteen CoNp2Co10 cuboctahedra, edges with six CoNp3Co9 cuboctahedra, and faces with ten CoNp2Co10 cuboctahedra. There are four shorter (2.35 Å) and four longer (2.36 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two equivalent Np and ten Co atoms to form CoNp2Co10 cuboctahedra that share corners with fourteen CoNp2Co10 cuboctahedra, edges with six CoNp3Co9 cuboctahedra, and faces with ten CoNp2Co10 cuboctahedra. There are four shorter (2.35 Å) and four longer (2.36 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two Np and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.28–2.51 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two Np and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.28–2.51 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Np and ten Co atoms. There are two shorter (2.41 Å) and two longer (2.46 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to three Np and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoNp3Co9 cuboctahedra. Both Co–Co bond lengths are 2.34 Å. In the eighth Co site, Co is bonded to three Np and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoNp3Co9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrochemical Manipulation and Radiolytic Evaluation of Organic Phase Neptunium

Presentation for Seed LDRD proposal presentation: This Seed LDRD research proposes to test an innovative approach to precisely control the oxidation state distribution of neptunium (Np) under used nuclear fuel (UNF) reprocessing conditions using novel electrochemical methods. Current UNF reprocessing technologies are not financially viable in the US, requiring significant scientific and technological innovation to improve cost efficiency. Reducing the number of process cycles is one avenue for increasing cost efficiency, of which resolving the challenge associated with isolating Np is critical. Under envisioned process conditions, Np is present in a mixture of extractable (Np(IV) and Np(VI)) and inextractable (Np(V)) oxidation states, the distribution of which is dependent on several factors, including ionizing radiation dose, that change throughout a reprocessing scheme. Consequently, Np unintentionally partitions into various UNF reprocessing phases and product streams, ultimately increasing the number of process cycles to isolate UNF components. Here, we propose to employ novel, high surface area, optically transparent, Ligand Modified tin-doped indium oxide Electrodes (LMES). These LMEs bind Np, and therefore enable concurrent generation and spectroscopic characterization of Np oxidation states in organic solutions. These proof-of-concept experiments will: (i) facilitate optimization of the proposed electrochemical system conditions for Np oxidation state manipulation; (ii) identify the accessible electrochemical window for Np complexes in the organic phase; (iii) report characteristic optical spectra for each accessible complexed Np oxidation state; and (iv) determine the lifetime and partitioning of a given atypical Np oxidation state in the organic phase in the presence and absence of ionizing radiation fields. The data gathered by this Seed LDRD will provide support for the design of an electrochemical process concept for the precise manipulation of Np oxidation states in UNF reprocessing solvent systems, with the intention of providing advanced control over Np mass transfer, and thus greater process efficiency and economy.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Np2InRh2 by Materials Project

Np2Rh2In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Np sites. In the first Np site, Np is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Np–Rh bond distances ranging from 2.73–2.92 Å. In the second Np site, Np is bonded in a 6-coordinate geometry to six Rh atoms. There are two shorter (2.72 Å) and four longer (2.91 Å) Np–Rh bond lengths. In the third Np site, Np is bonded in a 6-coordinate geometry to six Rh atoms. There are two shorter (2.72 Å) and four longer (2.91 Å) Np–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Np and two equivalent In atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Rh–In bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to six Np and two equivalent In atoms. Both Rh–In bond lengths are 2.98 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Np and two equivalent In atoms. Both Rh–In bond lengths are 2.99 Å. In is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNp3 by Materials Project

MgNp3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Np atoms to form MgNp12 cuboctahedra that share corners with four equivalent MgNp12 cuboctahedra, corners with eight equivalent NpMg4Np8 cuboctahedra, edges with eight equivalent MgNp12 cuboctahedra, edges with sixteen equivalent NpMg4Np8 cuboctahedra, faces with four equivalent MgNp12 cuboctahedra, and faces with fourteen NpMg4Np8 cuboctahedra. There are eight shorter (3.06 Å) and four longer (3.10 Å) Mg–Np bond lengths. There are two inequivalent Np sites. In the first Np site, Np is bonded to four equivalent Mg and eight equivalent Np atoms to form NpMg4Np8 cuboctahedra that share corners with four equivalent NpMg4Np8 cuboctahedra, corners with eight equivalent MgNp12 cuboctahedra, edges with twenty-four NpMg4Np8 cuboctahedra, faces with six equivalent MgNp12 cuboctahedra, and faces with twelve NpMg4Np8 cuboctahedra. All Np–Np bond lengths are 3.06 Å. In the second Np site, Np is bonded to four equivalent Mg and eight Np atoms to form NpMg4Np8 cuboctahedra that share corners with twelve equivalent NpMg4Np8 cuboctahedra, edges with eight equivalent MgNp12 cuboctahedra, edges with sixteen NpMg4Np8 cuboctahedra, faces with four equivalent MgNp12 cuboctahedra, and faces with fourteen NpMg4Np8 cuboctahedra. All Np–Np bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Synthesis and Reactivity of Heteroleptic U 4+ Alkyl, Benzyl, and Hydride Imidophosphorane Complexes

A series of heteroleptic U 4+ benzyl, neopentyl, and methyl complexes supported by the imidophosphorane ligand, [N = P(N,N′-ditert-butylethylenediamide)(diethylamide)] 1− (NP*), were synthesized from the monoiodide precursor, [UI(NP*) 3 ]. These heteroleptic complexes were synthesized through the selective formation of [UI(NP*) 3 ] under transmetalation conditions in the reaction between [UI 4 (1,4-dioxane) 2 ] and K[NP*]. Formation of the homoleptic complex [U(NP*) 4 ] was not observed even in the presence of excess K[NP*]. The oxidation and hydrogenolysis reactivity of the neopentyl complex, [U(Npt)- (NP*) 3 ] (Npt = neopentyl) was explored. While cyclic voltammetry indicates a potentially isolable U5+ alkyl cation, chemical oxidation of the neopentyl complex results in the isolation of a cationic U 4+ complex with a bound diethyl ether in the primary coordination sphere, [U4+(NP*)) 3 (Et 2 O)][(BArF 24 )] (BArF 24 = tetrakis(3,5-bis(trifluoromethyl)phenyl)borate). Notably, hydrogenolysis of [U(Npt)(NP*) 3 ] with H2 gas at −20 °C results in the formation of a terminal hydride intermediate confirmed by in situ NMR spectroscopy and deuterium labeling with D 2 . The connectivity and structural parameters of this hydride intermediate, [UH(NP*) 3 ], which rapidly thermally decomposes to the homoleptic complex, [U(NP*) 4 ], can be confirmed by single-crystal X-ray diffraction studies of a crystal grown by chilling the reaction mixture. The identity of [U(NP*) 4 ] was confirmed by its direct, bulk synthesis from [U(Me)(NP*) 3 ] and HNP* in a protonolysis reaction.

Alkyls↗
DOE OSTI2020

Neptunium extraction by N,N-dialkylamides

Separation of neptunium by solvent extraction has been based on tributylphosphate (TBP) for decades, but TBP is not fully incinerable, which adds to the burden of long-lived radioactive waste. Alternatives to TBP for uranium and plutonium extraction, such as the N , N -diakylamides, previously have been explored in the hopes of transitioning to an extractant that is incinerable. Four N , N -diakylamides, N , N -dihexylhexanamide (DHHA), N , N -dihexyloctanamide (DHOA), N , N -di(2-ethylhexyl)butanamide (DEHBA), and N , N -di(2-ethylhexyl)-iso-butanamide (DEHiBA) were considered in this work for their potential to extract millimolar concentrations of Np(IV), Np(V), and Np(VI) from nitric acid solutions into organic solutions containing 1 M extractant in Exxsol D60. Furthermore, under these conditions the branching of the alkyl substituents affects the extractability of Np(VI) and Np(IV), causing three of the dialkylamides, DHHA, DHOA and DEHBA, to extract neptunium in the expected order Np(VI) > Np(IV) > > Np(V). In contrast, branched DEHiBA is so poor an extractant for Np(IV) that the extraction order becomes Np(VI) > > Np(V) > Np(IV) between 0.1 and 5.6 M HNO 3 due to partial oxidation of the Np(V) in nitric acid.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Materials Data on Np5Ge4 by Materials Project

Np5Ge4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 8-coordinate geometry to two equivalent Np and six equivalent Ge atoms. Both Np–Np bond lengths are 2.84 Å. All Np–Ge bond lengths are 3.04 Å. In the second Np site, Np is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Np–Ge bond distances ranging from 2.82–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Np and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.84 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Np atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np5Ge3 by Materials Project

Np5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 6-coordinate geometry to two equivalent Np and four equivalent Ge atoms. Both Np–Np bond lengths are 2.54 Å. All Np–Ge bond lengths are 2.96 Å. In the second Np site, Np is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Np–Ge bond distances ranging from 2.83–3.05 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight equivalent Np and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a distorted q6 geometry to ten Np atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNp3 by Materials Project

Np3Hf is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Hf atoms to form NpHf4Np8 cuboctahedra that share corners with twelve equivalent NpHf4Np8 cuboctahedra, edges with eight equivalent HfNp12 cuboctahedra, edges with sixteen NpHf4Np8 cuboctahedra, faces with four equivalent HfNp12 cuboctahedra, and faces with fourteen NpHf4Np8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.16 Å) Np–Np bond lengths. All Np–Hf bond lengths are 3.16 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Hf atoms to form NpHf4Np8 cuboctahedra that share corners with four equivalent NpHf4Np8 cuboctahedra, corners with eight equivalent HfNp12 cuboctahedra, edges with twenty-four NpHf4Np8 cuboctahedra, faces with six equivalent HfNp12 cuboctahedra, and faces with twelve NpHf4Np8 cuboctahedra. All Np–Hf bond lengths are 3.09 Å. Hf is bonded to twelve Np atoms to form HfNp12 cuboctahedra that share corners with four equivalent HfNp12 cuboctahedra, corners with eight equivalent NpHf4Np8 cuboctahedra, edges with eight equivalent HfNp12 cuboctahedra, edges with sixteen equivalent NpHf4Np8 cuboctahedra, faces with four equivalent HfNp12 cuboctahedra, and faces with fourteen NpHf4Np8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2Te2As by Materials Project

Np2AsTe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Np2AsTe2 cluster. there are two inequivalent Np+3.50+ sites. In the first Np+3.50+ site, Np+3.50+ is bonded in a linear geometry to one As3- and one Te2- atom. The Np–As bond length is 2.67 Å. The Np–Te bond length is 2.81 Å. In the second Np+3.50+ site, Np+3.50+ is bonded in a linear geometry to one As3- and one Te2- atom. The Np–As bond length is 2.67 Å. The Np–Te bond length is 2.81 Å. As3- is bonded in a linear geometry to two Np+3.50+ atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted single-bond geometry to one Np+3.50+ atom. In the second Te2- site, Te2- is bonded in a distorted single-bond geometry to one Np+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np3As by Materials Project

Np3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to four equivalent Np and four equivalent As atoms to form distorted NpNp4As4 cuboctahedra that share corners with eight equivalent AsNp12 cuboctahedra, corners with sixteen NpNp4As4 cuboctahedra, edges with four equivalent AsNp12 cuboctahedra, edges with sixteen NpNp4As4 cuboctahedra, and faces with six equivalent NpNp4As4 cuboctahedra. All Np–Np bond lengths are 2.99 Å. All Np–As bond lengths are 2.99 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent As atoms to form distorted NpNp8As4 cuboctahedra that share corners with eight equivalent AsNp12 cuboctahedra, corners with twenty NpNp4As4 cuboctahedra, edges with sixteen NpNp4As4 cuboctahedra, faces with four equivalent NpNp8As4 cuboctahedra, and faces with six equivalent AsNp12 cuboctahedra. All Np–As bond lengths are 3.02 Å. As is bonded to twelve Np atoms to form AsNp12 cuboctahedra that share corners with four equivalent AsNp12 cuboctahedra, corners with twenty-four NpNp4As4 cuboctahedra, edges with eight equivalent NpNp4As4 cuboctahedra, edges with eight equivalent AsNp12 cuboctahedra, faces with four equivalent AsNp12 cuboctahedra, and faces with six equivalent NpNp8As4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNp3 by Materials Project

Np3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Tb atoms to form NpTb4Np8 cuboctahedra that share corners with twelve equivalent NpTb4Np8 cuboctahedra, edges with eight equivalent TbNp12 cuboctahedra, edges with sixteen NpTb4Np8 cuboctahedra, faces with four equivalent TbNp12 cuboctahedra, and faces with fourteen NpTb4Np8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.25 Å) Np–Np bond lengths. All Np–Tb bond lengths are 3.25 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Tb atoms to form NpTb4Np8 cuboctahedra that share corners with four equivalent NpTb4Np8 cuboctahedra, corners with eight equivalent TbNp12 cuboctahedra, edges with twenty-four NpTb4Np8 cuboctahedra, faces with six equivalent TbNp12 cuboctahedra, and faces with twelve NpTb4Np8 cuboctahedra. All Np–Tb bond lengths are 3.24 Å. Tb is bonded to twelve Np atoms to form TbNp12 cuboctahedra that share corners with four equivalent TbNp12 cuboctahedra, corners with eight equivalent NpTb4Np8 cuboctahedra, edges with eight equivalent TbNp12 cuboctahedra, edges with sixteen equivalent NpTb4Np8 cuboctahedra, faces with four equivalent TbNp12 cuboctahedra, and faces with fourteen NpTb4Np8 cuboctahedra.

36 MATERIALS SCIENCE↗