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Title: Materials Data on CaMg2(SO4)3 by Materials Project

Abstract

CaMg2(SO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554094
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; CaMg2(SO4)3; Ca-Mg-O-S
OSTI Identifier:
1267733
DOI:
10.17188/1267733

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaMg2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267733.
Persson, Kristin, & Project, Materials. Materials Data on CaMg2(SO4)3 by Materials Project. United States. doi:10.17188/1267733.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaMg2(SO4)3 by Materials Project". United States. doi:10.17188/1267733. https://www.osti.gov/servlets/purl/1267733. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1267733,
title = {Materials Data on CaMg2(SO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaMg2(SO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.},
doi = {10.17188/1267733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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