Materials Data on Ca2Co2O5 by Materials Project
Abstract
Ca2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Co3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the third O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1099786
- 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; Ca2Co2O5; Ca-Co-O
- OSTI Identifier:
- 1476034
- DOI:
- https://doi.org/10.17188/1476034
Citation Formats
The Materials Project. Materials Data on Ca2Co2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1476034.
The Materials Project. Materials Data on Ca2Co2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1476034
The Materials Project. 2020.
"Materials Data on Ca2Co2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1476034. https://www.osti.gov/servlets/purl/1476034. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1476034,
title = {Materials Data on Ca2Co2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Co3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Co3+ atoms.},
doi = {10.17188/1476034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}