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Title: Materials Data on Co2RuO4 by Materials Project

Abstract

Co2RuO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.00 Å) and four longer (2.06 Å) Ru–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent RuO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent RuO6 octahedra. There are four shorter (2.06 Å) and two longer (2.18 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ru4+ and two Co2+ atoms. Inmore » the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru4+ and three Co2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-34586
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Co2RuO4; Co-O-Ru
OSTI Identifier:
1206857
DOI:
10.17188/1206857

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Co2RuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206857.
Persson, Kristin, & Project, Materials. Materials Data on Co2RuO4 by Materials Project. United States. doi:10.17188/1206857.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Co2RuO4 by Materials Project". United States. doi:10.17188/1206857. https://www.osti.gov/servlets/purl/1206857. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1206857,
title = {Materials Data on Co2RuO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Co2RuO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.00 Å) and four longer (2.06 Å) Ru–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent RuO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent RuO6 octahedra. There are four shorter (2.06 Å) and two longer (2.18 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ru4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru4+ and three Co2+ atoms.},
doi = {10.17188/1206857},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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