U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd2NiO4 by Materials Project
Abstract
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°.
- Publication Date:
- Other Number(s):
- mp-19191
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Nd-Ni-O; Nd2NiO4; crystal structure
- OSTI Identifier:
- 1194041
- DOI:
- https://doi.org/10.17188/1194041
Citation Formats
Materials Data on Nd2NiO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194041.
Materials Data on Nd2NiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1194041
2020.
"Materials Data on Nd2NiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1194041. https://www.osti.gov/servlets/purl/1194041. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1194041,
title = {Materials Data on Nd2NiO4 by Materials Project},
abstractNote = {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°.},
doi = {10.17188/1194041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}