U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Ni2O5 by Materials Project
Abstract
Ca2Ni2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.90 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.87–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ni3+ atoms to form distorted edge-sharing OCa4Ni2 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Ni3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-3992
- 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; Ca2Ni2O5; Ca-Ni-O
- OSTI Identifier:
- 1320817
- DOI:
- https://doi.org/10.17188/1320817
Citation Formats
The Materials Project. Materials Data on Ca2Ni2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320817.
The Materials Project. Materials Data on Ca2Ni2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1320817
The Materials Project. 2020.
"Materials Data on Ca2Ni2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1320817. https://www.osti.gov/servlets/purl/1320817. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1320817,
title = {Materials Data on Ca2Ni2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Ni2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.90 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.87–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ni3+ atoms to form distorted edge-sharing OCa4Ni2 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Ni3+ atoms.},
doi = {10.17188/1320817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}