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Title: Materials Data on Sr3CaAl8 by Materials Project

Abstract

Sr3CaAl8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are one shorter (3.51 Å) and three longer (3.59 Å) Sr–Sr bond lengths. There are a spread of Sr–Al bond distances ranging from 3.41–3.43 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to one Sr, three equivalent Ca, and twelve Al atoms. All Sr–Ca bond lengths are 3.58 Å. There are a spread of Sr–Al bond distances ranging from 3.36–3.43 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr, one Ca, and twelve Al atoms. The Sr–Ca bond length is 3.49 Å. There are a spread of Sr–Al bond distances ranging from 3.41–3.44 Å. Ca is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.36–3.43 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Sr, three equivalent Ca, and six Almore » atoms to form AlSr3Ca3Al6 cuboctahedra that share corners with eighteen AlSr6Al6 cuboctahedra, edges with six equivalent AlSr3Ca3Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Sr and six Al atoms to form AlSr6Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six equivalent AlSr6Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.90 Å) and three longer (2.91 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Sr, two equivalent Ca, and six Al atoms to form AlSr4Ca2Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Sr, one Ca, and six Al atoms to form AlSr5CaAl6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Al–Al bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1218404
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; Sr3CaAl8; Al-Ca-Sr
OSTI Identifier:
1689358
DOI:
https://doi.org/10.17188/1689358

Citation Formats

The Materials Project. Materials Data on Sr3CaAl8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689358.
The Materials Project. Materials Data on Sr3CaAl8 by Materials Project. United States. doi:https://doi.org/10.17188/1689358
The Materials Project. 2020. "Materials Data on Sr3CaAl8 by Materials Project". United States. doi:https://doi.org/10.17188/1689358. https://www.osti.gov/servlets/purl/1689358. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1689358,
title = {Materials Data on Sr3CaAl8 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3CaAl8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are one shorter (3.51 Å) and three longer (3.59 Å) Sr–Sr bond lengths. There are a spread of Sr–Al bond distances ranging from 3.41–3.43 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to one Sr, three equivalent Ca, and twelve Al atoms. All Sr–Ca bond lengths are 3.58 Å. There are a spread of Sr–Al bond distances ranging from 3.36–3.43 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr, one Ca, and twelve Al atoms. The Sr–Ca bond length is 3.49 Å. There are a spread of Sr–Al bond distances ranging from 3.41–3.44 Å. Ca is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.36–3.43 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Sr, three equivalent Ca, and six Al atoms to form AlSr3Ca3Al6 cuboctahedra that share corners with eighteen AlSr6Al6 cuboctahedra, edges with six equivalent AlSr3Ca3Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Sr and six Al atoms to form AlSr6Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six equivalent AlSr6Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.90 Å) and three longer (2.91 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Sr, two equivalent Ca, and six Al atoms to form AlSr4Ca2Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Sr, one Ca, and six Al atoms to form AlSr5CaAl6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Al–Al bond lengths.},
doi = {10.17188/1689358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}