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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdNiP by Materials Project

NdNiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded to six equivalent P3- atoms to form edge-sharing NdP6 octahedra. All Nd–P bond lengths are 3.07 Å. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Nd–P bond lengths are 3.06 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 3-coordinate geometry to six Nd2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NdP2S7 by Materials Project

K2NdP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.64 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.62 Å. Nd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Nd2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, one Nd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCl2 by Materials Project

NdCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–2.92 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Nd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCl2 by Materials Project

NdCl2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing NdCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.84 Å) and four longer (2.86 Å) Nd–Cl bond lengths. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BC)2 by Materials Project

NdB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Nd–C bond lengths are 2.79 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Nd2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiAs by Materials Project

NdNiAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing NdAs6 pentagonal pyramids. All Nd–As bond lengths are 3.13 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.39 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiSb by Materials Project

NdNiSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing NdSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Nd–Sb bond lengths are 3.26 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.53 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Elucidation of an Unusually Long Pu–N Bond in a Plutonium(III)-Tetrazolate Complex

Four trivalent, f-element tetrazolate hydrate complexes [M(H 2 O) 9 ](Hdtb) 3 ·nH 2 O (Nd1, n = 7 and Pu1, n = 9; dtb 2– = 1,3-di(tetrazolate-5-yl)benzene) and [M(Hdtb)(H 2 O) 8 ](dtb)·11H 2 O (Nd2 and Pu2) were prepared using metathesis reactions. These complexes contain hydrated M(III) cations, but in the latter complexes, Nd2 and Pu2, one of the water molecules has been displaced by a long interaction between the M(III) cation and a Hdtb – anion. Notably, the Pu(III)–N bond in Pu2, representing the longest IX Pu(III)–N ( IX = nine coordinate) bond reported has a length of 2.8338(15) Å and is slightly shorter than the Nd(III)–N bond length of 2.8425(13) Å in Nd2. Analysis of bond lengths, Wiberg bond indices (WBI), natural localized molecular orbitals (NLMOs), and quantum theory of atoms in molecules (QTAIM) reveals that the metal contribution to the Pu(III)–N bond is marginally greater than that of the Pu(III)–OH 2 bonds in Pu2 and the Nd(III)–N bond in Nd2. Thus, this rather long M–N interaction provides an example where the expectation that An(III) compounds exhibit greater covalency with soft donor ligands compared to harder ligands fails. Furthermore, the absorption spectra of Pu1 and Pu2 further support this observation, highlighting a surprising degree of similarity in their electronic structures.

Covalent bonding↗
DOE OSTI2025

Synthesis and electronic characterization of Nd2−xSrxNiO4 thin films (0≤x≤1.4)

Layered nickelates have been studied extensively over the last three decades due to their structural similarities to the high-Tc superconducting cuprates. Using reactive oxide molecular beam epitaxy (MBE), we synthesize Nd2−xSrxNiO4 thin films for x=0−1.4 to probe the properties and electronic structure as a function of hole doping. The samples with lower doping show semiconducting behavior across the temperatures probed with an onset of metallic conductivity at x=1.4. We also present polarization-dependent O K and Ni L2,3 x-ray absorption spectra to track the evolution of the oxygen-nickel hybridization, distribution of holes between O 2p and Ni 3d states and the nickel oxidation state across the series. Angle-resolved photoemission spectroscopy (ARPES) measurements reveal a Fermi surface that comprises a cupratelike hole pocket of dx2−y2 character with an additional electron pocket of d3z2−r2 character at Γ. The emergence of a quasiparticle peak at the Fermi vector for x=1.4 corroborates the insulator-to-metal transition at x∼1. Finally, observe a fully two-dimensional Fermi surface with no momentum-dependent pseudogap, in contrast to measurements of the related bulk compound, Eu0.9Sr1.1NiO4.

Taylor, Nicole K↗
DOE OSTI2020

Materials Data on Nd2(BiO2)7 by Materials Project

Nd2(BiO2)7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Nd2(BiO2)7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.65 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.60 Å. There are seven inequivalent Bi+3.29+ sites. In the first Bi+3.29+ site, Bi+3.29+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. In the second Bi+3.29+ site, Bi+3.29+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.47 Å. In the third Bi+3.29+ site, Bi+3.29+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent BiO4 tetrahedra, and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.58 Å. In the fourth Bi+3.29+ site, Bi+3.29+ is bonded to four O2- atoms to form distorted BiO4 tetrahedra that share corners with two equivalent BiO5 square pyramids, corners with two equivalent BiO4 tetrahedra, and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.26 Å. In the fifth Bi+3.29+ site, Bi+3.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.78 Å. In the sixth Bi+3.29+ site, Bi+3.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.63 Å. In the seventh Bi+3.29+ site, Bi+3.29+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO4 tetrahedra, corners with two equivalent BiO5 trigonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd+2.50+ and two Bi+3.29+ atoms to form distorted ONd2Bi2 tetrahedra that share corners with twelve ONd2Bi2 tetrahedra, edges with three ONdBi3 tetrahedra, and edges with two equivalent ONdBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.29+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi+3.29+ atoms. In the fourth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with seven ONd2Bi2 tetrahedra, a cornercorner with one ONdBi3 trigonal pyramid, and edges with three ONdBi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with eleven ONd2Bi2 tetrahedra and edges with four ONdBi3 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.29+ atoms to form distorted OBi4 tetrahedra that share corners with seven ONd2Bi2 tetrahedra and edges with three ONdBi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Nd+2.50+ and one Bi+3.29+ atom to form ONd3Bi tetrahedra that share corners with ten ONd2Bi2 tetrahedra, edges with five ONdBi3 tetrahedra, and an edgeedge with one ONdBi3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with five ONdBi3 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with three ONd3Bi tetrahedra. In the ninth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form ONdBi3 tetrahedra that share corners with nine ONdBi3 tetrahedra, a cornercorner with one ONdBi3 trigonal pyramid, and edges with six ONd2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 trigonal pyramids that share corners with six ONdBi3 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with three ONd3Bi tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Nd+2.50+ and two Bi+3.29+ atoms to form ONd2Bi2 tetrahedra that share corners with eleven ONd2Bi2 tetrahedra and edges with four ONd3Bi tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.29+ atoms. In the fourteenth O2- site, O2- is bonded to three Nd+2.50+ and one Bi+3.29+ atom to form ONd3Bi tetrahedra that share corners with ten ONd2Bi2 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with five ONd3Bi tetrahedra.

36 MATERIALS SCIENCE↗