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Title: Materials Data on La6TlCo13 by Materials Project

Abstract

La6Co13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to twelve Co and one Tl atom. There are a spread of La–Co bond distances ranging from 2.93–3.26 Å. The La–Tl bond length is 3.54 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Tl atoms. There are a spread of La–Co bond distances ranging from 2.87–3.31 Å. Both La–Tl bond lengths are 3.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with twelve CoLa5Co7 cuboctahedra, edges with four equivalent CoLa2Co10 cuboctahedra, and faces with twenty CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. In the second Co site, Co is bonded to five La and seven Co atoms to form a mixture of distorted face and corner-sharing CoLa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.59 Å. In the third Co site, Co is bonded to twelvemore » Co atoms to form CoCo12 cuboctahedra that share corners with eight CoLa5Co7 cuboctahedra and faces with twenty CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with eight CoLa5Co7 cuboctahedra, edges with four equivalent CoLa3Co9 cuboctahedra, and faces with twenty-three CoLa3Co9 cuboctahedra. There are one shorter (2.53 Å) and two longer (2.55 Å) Co–Co bond lengths. Tl is bonded in a distorted q6 geometry to ten La atoms.« less

Publication Date:
Other Number(s):
mp-1200922
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; La6TlCo13; Co-La-Tl
OSTI Identifier:
1699586
DOI:
https://doi.org/10.17188/1699586

Citation Formats

The Materials Project. Materials Data on La6TlCo13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1699586.
The Materials Project. Materials Data on La6TlCo13 by Materials Project. United States. doi:https://doi.org/10.17188/1699586
The Materials Project. 2019. "Materials Data on La6TlCo13 by Materials Project". United States. doi:https://doi.org/10.17188/1699586. https://www.osti.gov/servlets/purl/1699586. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1699586,
title = {Materials Data on La6TlCo13 by Materials Project},
author = {The Materials Project},
abstractNote = {La6Co13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to twelve Co and one Tl atom. There are a spread of La–Co bond distances ranging from 2.93–3.26 Å. The La–Tl bond length is 3.54 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Tl atoms. There are a spread of La–Co bond distances ranging from 2.87–3.31 Å. Both La–Tl bond lengths are 3.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with twelve CoLa5Co7 cuboctahedra, edges with four equivalent CoLa2Co10 cuboctahedra, and faces with twenty CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. In the second Co site, Co is bonded to five La and seven Co atoms to form a mixture of distorted face and corner-sharing CoLa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.59 Å. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with eight CoLa5Co7 cuboctahedra and faces with twenty CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with eight CoLa5Co7 cuboctahedra, edges with four equivalent CoLa3Co9 cuboctahedra, and faces with twenty-three CoLa3Co9 cuboctahedra. There are one shorter (2.53 Å) and two longer (2.55 Å) Co–Co bond lengths. Tl is bonded in a distorted q6 geometry to ten La atoms.},
doi = {10.17188/1699586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}