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Title: Materials Data on Ba3SmB24 by Materials Project

Abstract

Ba3SmB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of Ba–B bond distances ranging from 3.11–3.16 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.12 Å) and sixteen longer (3.13 Å) Ba–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.07 Å) and eight longer (3.11 Å) Sm–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.71–1.79 Å. In the second B site, B is bonded in a 1-coordinate geometry to four Ba and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.78 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–Bmore » bond length is 1.76 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.75 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four equivalent Ba and five B atoms. In the sixth B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.64 Å.« less

Publication Date:
Other Number(s):
mp-1228060
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; Ba3SmB24; B-Ba-Sm
OSTI Identifier:
1677983
DOI:
https://doi.org/10.17188/1677983

Citation Formats

The Materials Project. Materials Data on Ba3SmB24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677983.
The Materials Project. Materials Data on Ba3SmB24 by Materials Project. United States. doi:https://doi.org/10.17188/1677983
The Materials Project. 2020. "Materials Data on Ba3SmB24 by Materials Project". United States. doi:https://doi.org/10.17188/1677983. https://www.osti.gov/servlets/purl/1677983. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1677983,
title = {Materials Data on Ba3SmB24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3SmB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of Ba–B bond distances ranging from 3.11–3.16 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.12 Å) and sixteen longer (3.13 Å) Ba–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.07 Å) and eight longer (3.11 Å) Sm–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.71–1.79 Å. In the second B site, B is bonded in a 1-coordinate geometry to four Ba and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.78 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.76 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.75 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four equivalent Ba and five B atoms. In the sixth B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.64 Å.},
doi = {10.17188/1677983},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}