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Title: Materials Data on Ca4Al6SO16 by Materials Project

Abstract

Ca4Al6SO16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.86 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.

Publication Date:
Other Number(s):
mp-14150
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; Ca4Al6SO16; Al-Ca-O-S
OSTI Identifier:
1190188
DOI:
https://doi.org/10.17188/1190188

Citation Formats

The Materials Project. Materials Data on Ca4Al6SO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190188.
The Materials Project. Materials Data on Ca4Al6SO16 by Materials Project. United States. doi:https://doi.org/10.17188/1190188
The Materials Project. 2020. "Materials Data on Ca4Al6SO16 by Materials Project". United States. doi:https://doi.org/10.17188/1190188. https://www.osti.gov/servlets/purl/1190188. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1190188,
title = {Materials Data on Ca4Al6SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Al6SO16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.86 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1190188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}