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Title: Materials Data on Ca3Al7Ag2 by Materials Project

Abstract

Ca3Ag2Al7 is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ag and twelve equivalent Al atoms. All Ca–Ag bond lengths are 3.26 Å. All Ca–Al bond lengths are 3.59 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.26–3.31 Å. Ag is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Al atoms. There are three shorter (2.72 Å) and three longer (2.78 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to five Ca, two equivalent Ag, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.87 Å. In the second Al site, Al is bonded to six equivalent Ca and six equivalent Al atoms to form edge-sharing AlCa6Al6 cuboctahedra.

Publication Date:
Other Number(s):
mp-11430
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; Ca3Al7Ag2; Ag-Al-Ca
OSTI Identifier:
1187824
DOI:
https://doi.org/10.17188/1187824

Citation Formats

The Materials Project. Materials Data on Ca3Al7Ag2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187824.
The Materials Project. Materials Data on Ca3Al7Ag2 by Materials Project. United States. doi:https://doi.org/10.17188/1187824
The Materials Project. 2020. "Materials Data on Ca3Al7Ag2 by Materials Project". United States. doi:https://doi.org/10.17188/1187824. https://www.osti.gov/servlets/purl/1187824. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187824,
title = {Materials Data on Ca3Al7Ag2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ag2Al7 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ag and twelve equivalent Al atoms. All Ca–Ag bond lengths are 3.26 Å. All Ca–Al bond lengths are 3.59 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.26–3.31 Å. Ag is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Al atoms. There are three shorter (2.72 Å) and three longer (2.78 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to five Ca, two equivalent Ag, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.87 Å. In the second Al site, Al is bonded to six equivalent Ca and six equivalent Al atoms to form edge-sharing AlCa6Al6 cuboctahedra.},
doi = {10.17188/1187824},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}