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

Title: Materials Data on Ba(Co5As3)2 by Materials Project

Abstract

Ba(Co5As3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.24–3.66 Å. There are seven inequivalent Co+1.60+ sites. In the first Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.40–2.44 Å. In the second Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.28–2.42 Å. In the third Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.32–2.43 Å. In the fourth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.25–2.35 Å. In the fifth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra.more » There are a spread of Co–As bond distances ranging from 2.30–2.39 Å. In the sixth Co+1.60+ site, Co+1.60+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–As bond lengths. In the seventh Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.31–2.46 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Co+1.60+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to one Ba2+ and eight Co+1.60+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to one Ba2+ and seven Co+1.60+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to one Ba2+ and six Co+1.60+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to one Ba2+ and six Co+1.60+ atoms.« less

Publication Date:
Other Number(s):
mp-21918
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; Ba(Co5As3)2; As-Ba-Co
OSTI Identifier:
1197251
DOI:
https://doi.org/10.17188/1197251

Citation Formats

The Materials Project. Materials Data on Ba(Co5As3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197251.
The Materials Project. Materials Data on Ba(Co5As3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1197251
The Materials Project. 2020. "Materials Data on Ba(Co5As3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1197251. https://www.osti.gov/servlets/purl/1197251. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197251,
title = {Materials Data on Ba(Co5As3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(Co5As3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.24–3.66 Å. There are seven inequivalent Co+1.60+ sites. In the first Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.40–2.44 Å. In the second Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.28–2.42 Å. In the third Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.32–2.43 Å. In the fourth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.25–2.35 Å. In the fifth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.30–2.39 Å. In the sixth Co+1.60+ site, Co+1.60+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–As bond lengths. In the seventh Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.31–2.46 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Co+1.60+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to one Ba2+ and eight Co+1.60+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to one Ba2+ and seven Co+1.60+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to one Ba2+ and six Co+1.60+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to one Ba2+ and six Co+1.60+ atoms.},
doi = {10.17188/1197251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}