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Title: Materials Data on Ca2YBeO5 by Materials Project

Abstract

Ca2BeYO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.81 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one Y atom. In the second O site, O is bonded in a 1-coordinate geometry to four equivalent Ca, one Be, and one Y atom. In the third O site, O is bonded to four equivalent Ca and two equivalent Y atoms to form distorted corner-sharing OCa4Y2 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent Y atoms.

Publication Date:
Other Number(s):
mp-1214112
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; Ca2YBeO5; Be-Ca-O-Y
OSTI Identifier:
1729301
DOI:
https://doi.org/10.17188/1729301

Citation Formats

The Materials Project. Materials Data on Ca2YBeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729301.
The Materials Project. Materials Data on Ca2YBeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1729301
The Materials Project. 2020. "Materials Data on Ca2YBeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1729301. https://www.osti.gov/servlets/purl/1729301. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729301,
title = {Materials Data on Ca2YBeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2BeYO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.81 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one Y atom. In the second O site, O is bonded in a 1-coordinate geometry to four equivalent Ca, one Be, and one Y atom. In the third O site, O is bonded to four equivalent Ca and two equivalent Y atoms to form distorted corner-sharing OCa4Y2 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent Y atoms.},
doi = {10.17188/1729301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}