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Title: Materials Data on Ca2LaBeO5 by Materials Project

Abstract

Ca2BeLaO5 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 2.45–2.79 Å. Be is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.64 Å) Be–O bond length. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.75 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 La atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one La atom. In the third O site, O is bonded to four equivalent Ca and two equivalent La atoms to form distorted corner-sharing OCa4La2 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent La atoms.

Publication Date:
Other Number(s):
mp-1214119
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; Ca2LaBeO5; Be-Ca-La-O
OSTI Identifier:
1749261
DOI:
https://doi.org/10.17188/1749261

Citation Formats

The Materials Project. Materials Data on Ca2LaBeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749261.
The Materials Project. Materials Data on Ca2LaBeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1749261
The Materials Project. 2020. "Materials Data on Ca2LaBeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1749261. https://www.osti.gov/servlets/purl/1749261. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1749261,
title = {Materials Data on Ca2LaBeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2BeLaO5 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 2.45–2.79 Å. Be is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.64 Å) Be–O bond length. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.75 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 La atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one La atom. In the third O site, O is bonded to four equivalent Ca and two equivalent La atoms to form distorted corner-sharing OCa4La2 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent La atoms.},
doi = {10.17188/1749261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}