U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La2NiO4 by Materials Project
Abstract
La2NiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.92 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.91 Å. Ni2+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four La3+ and one Ni2+ atom to form distorted OLa4Ni trigonal bipyramids that share a cornercorner with one OLa3Ni2 square pyramid, corners with six equivalent OLa4Ni trigonal bipyramids, and edges with three equivalent OLa3Ni2 square pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five La3+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three La3+ andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-690517
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; La2NiO4; La-Ni-O
- OSTI Identifier:
- 1284506
- DOI:
- https://doi.org/10.17188/1284506
Citation Formats
The Materials Project. Materials Data on La2NiO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284506.
The Materials Project. Materials Data on La2NiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1284506
The Materials Project. 2020.
"Materials Data on La2NiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1284506. https://www.osti.gov/servlets/purl/1284506. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1284506,
title = {Materials Data on La2NiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {La2NiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.92 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.91 Å. Ni2+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four La3+ and one Ni2+ atom to form distorted OLa4Ni trigonal bipyramids that share a cornercorner with one OLa3Ni2 square pyramid, corners with six equivalent OLa4Ni trigonal bipyramids, and edges with three equivalent OLa3Ni2 square pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five La3+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three La3+ and two equivalent Ni2+ atoms to form distorted OLa3Ni2 square pyramids that share corners with four equivalent OLa3Ni2 square pyramids, a cornercorner with one OLa4Ni trigonal bipyramid, and edges with three equivalent OLa4Ni trigonal bipyramids.},
doi = {10.17188/1284506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}