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Title: Materials Data on La21Fe8Bi7C12 by Materials Project

Abstract

La21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both La–C bond lengths are 2.57 Å. There are two shorter (3.45 Å) and one longer (3.99 Å) La–Bi bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All La–C bond lengths are 2.67 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded in an octahedral geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.45 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.91 Å. C is bonded to four La and two equivalent Fe atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine La atoms. In the second Bi site, Bi is bondedmore » to twelve equivalent La atoms to form BiLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.« less

Authors:
Publication Date:
Other Number(s):
mp-647363
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; La21Fe8Bi7C12; Bi-C-Fe-La
OSTI Identifier:
1280706
DOI:
https://doi.org/10.17188/1280706

Citation Formats

The Materials Project. Materials Data on La21Fe8Bi7C12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280706.
The Materials Project. Materials Data on La21Fe8Bi7C12 by Materials Project. United States. doi:https://doi.org/10.17188/1280706
The Materials Project. 2020. "Materials Data on La21Fe8Bi7C12 by Materials Project". United States. doi:https://doi.org/10.17188/1280706. https://www.osti.gov/servlets/purl/1280706. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280706,
title = {Materials Data on La21Fe8Bi7C12 by Materials Project},
author = {The Materials Project},
abstractNote = {La21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both La–C bond lengths are 2.57 Å. There are two shorter (3.45 Å) and one longer (3.99 Å) La–Bi bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All La–C bond lengths are 2.67 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded in an octahedral geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.45 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.91 Å. C is bonded to four La and two equivalent Fe atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine La atoms. In the second Bi site, Bi is bonded to twelve equivalent La atoms to form BiLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.},
doi = {10.17188/1280706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}