DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca2CrO5 by Materials Project

Abstract

Ca2CrO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.52 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.75–2.32 Å. In the second Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr6+ atom. In the fourthmore » O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5219
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; Ca2CrO5; Ca-Cr-O
OSTI Identifier:
1321313
DOI:
https://doi.org/10.17188/1321313

Citation Formats

The Materials Project. Materials Data on Ca2CrO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321313.
The Materials Project. Materials Data on Ca2CrO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321313
The Materials Project. 2020. "Materials Data on Ca2CrO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321313. https://www.osti.gov/servlets/purl/1321313. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1321313,
title = {Materials Data on Ca2CrO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CrO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.52 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.75–2.32 Å. In the second Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr6+ atoms.},
doi = {10.17188/1321313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}