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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1193417
- Report Number(s):
- mp-18737
- Country of Publication:
- United States
- Language:
- English
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