Materials Data on Nd2CuO4 by Materials Project
Nd2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.72 Å) Nd–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. 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 distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Cu2 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 equivalent ONd4Cu2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1207899
- Report Number(s):
- mp-4158
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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