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Title: Materials Data on K2Mg2(SO4)3 by Materials Project

Abstract

K2Mg2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.21 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.25 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a distorted linear geometry to two K1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Mg2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6299
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; K2Mg2(SO4)3; K-Mg-O-S
OSTI Identifier:
1278971
DOI:
10.17188/1278971

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Mg2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278971.
Persson, Kristin, & Project, Materials. Materials Data on K2Mg2(SO4)3 by Materials Project. United States. doi:10.17188/1278971.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2Mg2(SO4)3 by Materials Project". United States. doi:10.17188/1278971. https://www.osti.gov/servlets/purl/1278971. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278971,
title = {Materials Data on K2Mg2(SO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Mg2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.21 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.25 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Mg2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one S6+ atom.},
doi = {10.17188/1278971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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