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Title: Materials Data on Ca(Al4Co)2 by Materials Project

Abstract

CaCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.11–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.56 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and three Al atoms. There are two shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.84 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths aremore » 3.00 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.03 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.89 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and six Al atoms. There are one shorter (2.67 Å) and one longer (2.75 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1192743
Report Number(s):
mp-17871
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca(Al4Co)2; Al-Ca-Co

Citation Formats

The Materials Project. Materials Data on Ca(Al4Co)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192743.
The Materials Project. Materials Data on Ca(Al4Co)2 by Materials Project. United States. https://doi.org/10.17188/1192743
The Materials Project. 2020. "Materials Data on Ca(Al4Co)2 by Materials Project". United States. https://doi.org/10.17188/1192743. https://www.osti.gov/servlets/purl/1192743.
@article{osti_1192743,
title = {Materials Data on Ca(Al4Co)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.11–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.56 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and three Al atoms. There are two shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.84 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 3.00 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.03 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.89 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and six Al atoms. There are one shorter (2.67 Å) and one longer (2.75 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.},
doi = {10.17188/1192743},
url = {https://www.osti.gov/biblio/1192743}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}