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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2NiO4 by Materials Project

Nd2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.78 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (1.98 Å) and two longer (2.23 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2NiO4 by Materials Project

Nd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.78 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2NiO4 by Materials Project

Nd2NiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.74 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.03 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Ni2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two ONd4Ni2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Rare Earth Nickelate Electrodes Containing Heavily Doped Ceria for Reversible Solid Oxide Fuel Cells

The electrochemical performance of composite rare-earth nickelate-rare-earth doped ceria oxygen electrodes, with a high level of rare-earth doping in ceria are reported. Additionally, the chemical stability of these compositions is reported at both the sintering (1240 ?C) and operating temperature (800 ?C). Specifically, a lanthanum nickelate La2NiO4+d (LNO) ?? 50 mol% lanthanum doped ceria (LDC50) oxygen electrode and a neodymium nickelate Nd2NiO4+d (NNO) ?? 50 mol% neodymium doped ceria (NDC50) oxygen electrode are tested in solid oxide fuel cell (SOFC) and solid oxide electrolysis cell (SOEC) modes and compared to a composite (La0.75Sr0.25)0.95MnO3±d (LSM)-8 mol% yttria stabilized zirconia (YSZ) electrode. The LNO–LDC50 oxygen electrode reaches a current density which is approximately three times that of the LSM-YSZ electrode in SOFC mode at 0.7 V and approximately two times the LSM-YSZ electrode at 1.2 V in SOEC mode. Similarly the NNONDC50 oxygen electrode reaches a current density which is approximately two times and approximately one and a half times that of LSM-YSZ at 0.7 V and 1.2 V respectively. Oxygen surface exchange results for LNO and NNO are also reported which show different oxygen exchange kinetics during oxidation versus reduction steps.

solid oxide electrolysis, solid oxide fuel cell (S↗