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Title: Materials Data on Ca(AlS2)2 by Materials Project

Abstract

CaAl2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are six shorter (3.03 Å) and two longer (3.07 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.06 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Ca–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in amore » 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14422
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; Ca(AlS2)2; Al-Ca-S
OSTI Identifier:
1190667
DOI:
10.17188/1190667

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca(AlS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190667.
Persson, Kristin, & Project, Materials. Materials Data on Ca(AlS2)2 by Materials Project. United States. doi:10.17188/1190667.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca(AlS2)2 by Materials Project". United States. doi:10.17188/1190667. https://www.osti.gov/servlets/purl/1190667. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1190667,
title = {Materials Data on Ca(AlS2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaAl2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are six shorter (3.03 Å) and two longer (3.07 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.06 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Ca–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms.},
doi = {10.17188/1190667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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