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Title: Materials Data on Ca2MnRuO6 by Materials Project

Abstract

Ca2MnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.35–2.69 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mn2+, and one Ru6+ atom to form distorted corner-sharing OCa2MnRu tetrahedra.

Publication Date:
Other Number(s):
mp-1227575
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; Ca2MnRuO6; Ca-Mn-O-Ru
OSTI Identifier:
1738980
DOI:
https://doi.org/10.17188/1738980

Citation Formats

The Materials Project. Materials Data on Ca2MnRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738980.
The Materials Project. Materials Data on Ca2MnRuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1738980
The Materials Project. 2020. "Materials Data on Ca2MnRuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1738980. https://www.osti.gov/servlets/purl/1738980. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738980,
title = {Materials Data on Ca2MnRuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2MnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.35–2.69 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mn2+, and one Ru6+ atom to form distorted corner-sharing OCa2MnRu tetrahedra.},
doi = {10.17188/1738980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}