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Title: Materials Data on Ba3Er by Materials Project

Abstract

Ba3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Er atoms to form distorted BaBa8Er4 cuboctahedra that share corners with four equivalent ErBa12 cuboctahedra, corners with fourteen equivalent BaBa8Er4 cuboctahedra, edges with six equivalent ErBa12 cuboctahedra, edges with twelve equivalent BaBa8Er4 cuboctahedra, faces with four equivalent ErBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Er4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.07–4.35 Å. There are two shorter (4.10 Å) and two longer (4.21 Å) Ba–Er bond lengths. Er is bonded to twelve equivalent Ba atoms to form ErBa12 cuboctahedra that share corners with six equivalent ErBa12 cuboctahedra, corners with twelve equivalent BaBa8Er4 cuboctahedra, edges with eighteen equivalent BaBa8Er4 cuboctahedra, faces with eight equivalent ErBa12 cuboctahedra, and faces with twelve equivalent BaBa8Er4 cuboctahedra.

Publication Date:
Other Number(s):
mp-1183359
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; Ba3Er; Ba-Er
OSTI Identifier:
1677957
DOI:
https://doi.org/10.17188/1677957

Citation Formats

The Materials Project. Materials Data on Ba3Er by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677957.
The Materials Project. Materials Data on Ba3Er by Materials Project. United States. doi:https://doi.org/10.17188/1677957
The Materials Project. 2020. "Materials Data on Ba3Er by Materials Project". United States. doi:https://doi.org/10.17188/1677957. https://www.osti.gov/servlets/purl/1677957. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1677957,
title = {Materials Data on Ba3Er by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Er atoms to form distorted BaBa8Er4 cuboctahedra that share corners with four equivalent ErBa12 cuboctahedra, corners with fourteen equivalent BaBa8Er4 cuboctahedra, edges with six equivalent ErBa12 cuboctahedra, edges with twelve equivalent BaBa8Er4 cuboctahedra, faces with four equivalent ErBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Er4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.07–4.35 Å. There are two shorter (4.10 Å) and two longer (4.21 Å) Ba–Er bond lengths. Er is bonded to twelve equivalent Ba atoms to form ErBa12 cuboctahedra that share corners with six equivalent ErBa12 cuboctahedra, corners with twelve equivalent BaBa8Er4 cuboctahedra, edges with eighteen equivalent BaBa8Er4 cuboctahedra, faces with eight equivalent ErBa12 cuboctahedra, and faces with twelve equivalent BaBa8Er4 cuboctahedra.},
doi = {10.17188/1677957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}