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Title: Materials Data on La21Fe8Sb7C12 by Materials Project

Abstract

LaLa20Fe8C12Sb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four lanthanum molecules and one La20Fe8C12Sb7 framework. In the La20Fe8C12Sb7 framework, there are two inequivalent La+2.52+ sites. In the first La+2.52+ site, La+2.52+ is bonded in a 7-coordinate geometry to three equivalent C4- and four Sb3- atoms. All La–C bond lengths are 2.75 Å. There are three shorter (3.45 Å) and one longer (3.79 Å) La–Sb bond lengths. In the second La+2.52+ site, La+2.52+ is bonded in a distorted L-shaped geometry to two equivalent C4- and two equivalent Sb3- atoms. Both La–C bond lengths are 2.56 Å. Both La–Sb bond lengths are 3.30 Å. Fe2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 1.89 Å. C4- is bonded to four La+2.52+ and two equivalent Fe2+ atoms to form distorted edge-sharing CLa4Fe2 octahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight La+2.52+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent La+2.52+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-582023
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La21Fe8Sb7C12; C-Fe-La-Sb
OSTI Identifier:
1276932
DOI:
https://doi.org/10.17188/1276932

Citation Formats

The Materials Project. Materials Data on La21Fe8Sb7C12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276932.
The Materials Project. Materials Data on La21Fe8Sb7C12 by Materials Project. United States. doi:https://doi.org/10.17188/1276932
The Materials Project. 2020. "Materials Data on La21Fe8Sb7C12 by Materials Project". United States. doi:https://doi.org/10.17188/1276932. https://www.osti.gov/servlets/purl/1276932. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276932,
title = {Materials Data on La21Fe8Sb7C12 by Materials Project},
author = {The Materials Project},
abstractNote = {LaLa20Fe8C12Sb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four lanthanum molecules and one La20Fe8C12Sb7 framework. In the La20Fe8C12Sb7 framework, there are two inequivalent La+2.52+ sites. In the first La+2.52+ site, La+2.52+ is bonded in a 7-coordinate geometry to three equivalent C4- and four Sb3- atoms. All La–C bond lengths are 2.75 Å. There are three shorter (3.45 Å) and one longer (3.79 Å) La–Sb bond lengths. In the second La+2.52+ site, La+2.52+ is bonded in a distorted L-shaped geometry to two equivalent C4- and two equivalent Sb3- atoms. Both La–C bond lengths are 2.56 Å. Both La–Sb bond lengths are 3.30 Å. Fe2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 1.89 Å. C4- is bonded to four La+2.52+ and two equivalent Fe2+ atoms to form distorted edge-sharing CLa4Fe2 octahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight La+2.52+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent La+2.52+ atoms.},
doi = {10.17188/1276932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}