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Title: Materials Data on Ba3Pm by Materials Project

Abstract

Ba3Pm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with twelve equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with fourteen BaBa8Pm4 cuboctahedra. There are four shorter (4.19 Å) and four longer (4.22 Å) Ba–Ba bond lengths. All Ba–Pm bond lengths are 4.22 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with four equivalent BaBa8Pm4 cuboctahedra, corners with eight equivalent PmBa12 cuboctahedra, edges with twenty-four BaBa8Pm4 cuboctahedra, faces with six equivalent PmBa12 cuboctahedra, and faces with twelve BaBa8Pm4 cuboctahedra. All Ba–Pm bond lengths are 4.19 Å. Pm is bonded to twelve Ba atoms to form PmBa12 cuboctahedra that share corners with four equivalent PmBa12 cuboctahedra, corners with eight equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces withmore » fourteen BaBa8Pm4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1183365
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; Ba3Pm; Ba-Pm
OSTI Identifier:
1685376
DOI:
https://doi.org/10.17188/1685376

Citation Formats

The Materials Project. Materials Data on Ba3Pm by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685376.
The Materials Project. Materials Data on Ba3Pm by Materials Project. United States. doi:https://doi.org/10.17188/1685376
The Materials Project. 2020. "Materials Data on Ba3Pm by Materials Project". United States. doi:https://doi.org/10.17188/1685376. https://www.osti.gov/servlets/purl/1685376. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685376,
title = {Materials Data on Ba3Pm by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Pm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with twelve equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with fourteen BaBa8Pm4 cuboctahedra. There are four shorter (4.19 Å) and four longer (4.22 Å) Ba–Ba bond lengths. All Ba–Pm bond lengths are 4.22 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with four equivalent BaBa8Pm4 cuboctahedra, corners with eight equivalent PmBa12 cuboctahedra, edges with twenty-four BaBa8Pm4 cuboctahedra, faces with six equivalent PmBa12 cuboctahedra, and faces with twelve BaBa8Pm4 cuboctahedra. All Ba–Pm bond lengths are 4.19 Å. Pm is bonded to twelve Ba atoms to form PmBa12 cuboctahedra that share corners with four equivalent PmBa12 cuboctahedra, corners with eight equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with fourteen BaBa8Pm4 cuboctahedra.},
doi = {10.17188/1685376},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}