skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca2YNbO6 by Materials Project

Abstract

Ca2YNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are two shorter (2.26 Å) and four longer (2.27 Å) Y–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are two shorter (2.02 Å) and four longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Nb5+ atom to form distorted corner-sharing OCa2YNb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Y3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Y3+, and one Nb5+ atom.

Publication Date:
Other Number(s):
mp-1214116
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; Ca2YNbO6; Ca-Nb-O-Y
OSTI Identifier:
1724791
DOI:
https://doi.org/10.17188/1724791

Citation Formats

The Materials Project. Materials Data on Ca2YNbO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724791.
The Materials Project. Materials Data on Ca2YNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1724791
The Materials Project. 2019. "Materials Data on Ca2YNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1724791. https://www.osti.gov/servlets/purl/1724791. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724791,
title = {Materials Data on Ca2YNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2YNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are two shorter (2.26 Å) and four longer (2.27 Å) Y–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are two shorter (2.02 Å) and four longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Nb5+ atom to form distorted corner-sharing OCa2YNb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Y3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Y3+, and one Nb5+ atom.},
doi = {10.17188/1724791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}