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Title: Materials Data on Ca4Al6SO12 by Materials Project

Abstract

Ca4Al6SO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to one S2- and three equivalent O2- atoms to form distorted CaSO3 tetrahedra that share corners with three equivalent CaSO3 tetrahedra and corners with six equivalent AlO4 tetrahedra. The Ca–S bond length is 2.78 Å. All Ca–O bond lengths are 2.29 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaSO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-8876
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; Ca4Al6SO12; Al-Ca-O-S
OSTI Identifier:
1312784
DOI:
https://doi.org/10.17188/1312784

Citation Formats

The Materials Project. Materials Data on Ca4Al6SO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312784.
The Materials Project. Materials Data on Ca4Al6SO12 by Materials Project. United States. doi:https://doi.org/10.17188/1312784
The Materials Project. 2020. "Materials Data on Ca4Al6SO12 by Materials Project". United States. doi:https://doi.org/10.17188/1312784. https://www.osti.gov/servlets/purl/1312784. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1312784,
title = {Materials Data on Ca4Al6SO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Al6SO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to one S2- and three equivalent O2- atoms to form distorted CaSO3 tetrahedra that share corners with three equivalent CaSO3 tetrahedra and corners with six equivalent AlO4 tetrahedra. The Ca–S bond length is 2.78 Å. All Ca–O bond lengths are 2.29 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaSO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1312784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}