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Title: Materials Data on Ca2NdRuO6 by Materials Project

Abstract

Ca2NdRuO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.97 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.97 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+more » atom. In the third O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ru5+ atom to form distorted corner-sharing OCa2NdRu tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ru5+ atom to form distorted corner-sharing OCa2NdRu tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom.« less

Publication Date:
Other Number(s):
mp-1227481
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; Ca2NdRuO6; Ca-Nd-O-Ru
OSTI Identifier:
1685968
DOI:
https://doi.org/10.17188/1685968

Citation Formats

The Materials Project. Materials Data on Ca2NdRuO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685968.
The Materials Project. Materials Data on Ca2NdRuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1685968
The Materials Project. 2019. "Materials Data on Ca2NdRuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1685968. https://www.osti.gov/servlets/purl/1685968. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1685968,
title = {Materials Data on Ca2NdRuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2NdRuO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.97 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.97 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ru5+ atom to form distorted corner-sharing OCa2NdRu tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ru5+ atom to form distorted corner-sharing OCa2NdRu tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom.},
doi = {10.17188/1685968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}