Materials Data on Nd2CuO4 by Materials Project
Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.88 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom.
- 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:
- 1196820
- Report Number(s):
- mp-21376
- Country of Publication:
- United States
- Language:
- English
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