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Title: Materials Data on Ca2RuO4 by Materials Project

Abstract

Ca2RuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.67 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (1.96 Å) and two longer (2.09 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Ru4+ atom to form OCa5Ru octahedra that share corners with five equivalent OCa5Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with eight equivalent OCa5Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with six equivalent OCa5Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with four equivalent OCa5Ru octahedra, and an edgeedge with one OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4208
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; Ca2RuO4; Ca-O-Ru
OSTI Identifier:
1207962
DOI:
10.17188/1207962

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2RuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207962.
Persson, Kristin, & Project, Materials. Materials Data on Ca2RuO4 by Materials Project. United States. doi:10.17188/1207962.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2RuO4 by Materials Project". United States. doi:10.17188/1207962. https://www.osti.gov/servlets/purl/1207962. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207962,
title = {Materials Data on Ca2RuO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2RuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.67 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (1.96 Å) and two longer (2.09 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Ru4+ atom to form OCa5Ru octahedra that share corners with five equivalent OCa5Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with eight equivalent OCa5Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with six equivalent OCa5Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with four equivalent OCa5Ru octahedra, and an edgeedge with one OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°.},
doi = {10.17188/1207962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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