DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba4Sm3Cl16 by Materials Project

Abstract

Ba4Sm3Cl16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.56 Å. Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Sm+2.67+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In themore » fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of corner and edge-sharing ClBa2Sm2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1196927
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; Ba4Sm3Cl16; Ba-Cl-Sm
OSTI Identifier:
1664052
DOI:
https://doi.org/10.17188/1664052

Citation Formats

The Materials Project. Materials Data on Ba4Sm3Cl16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664052.
The Materials Project. Materials Data on Ba4Sm3Cl16 by Materials Project. United States. doi:https://doi.org/10.17188/1664052
The Materials Project. 2020. "Materials Data on Ba4Sm3Cl16 by Materials Project". United States. doi:https://doi.org/10.17188/1664052. https://www.osti.gov/servlets/purl/1664052. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1664052,
title = {Materials Data on Ba4Sm3Cl16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Sm3Cl16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.56 Å. Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Sm+2.67+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of corner and edge-sharing ClBa2Sm2 tetrahedra.},
doi = {10.17188/1664052},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}