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Title: Materials Data on CaCoWO6 by Materials Project

Abstract

CaWCoO6 crystallizes in the monoclinic Pc 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 2.34–2.61 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+,more » one W6+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-14237
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; CaCoWO6; Ca-Co-O-W
OSTI Identifier:
1319087
DOI:
https://doi.org/10.17188/1319087

Citation Formats

The Materials Project. Materials Data on CaCoWO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319087.
The Materials Project. Materials Data on CaCoWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1319087
The Materials Project. 2020. "Materials Data on CaCoWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1319087. https://www.osti.gov/servlets/purl/1319087. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1319087,
title = {Materials Data on CaCoWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaWCoO6 crystallizes in the monoclinic Pc 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 2.34–2.61 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom.},
doi = {10.17188/1319087},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}