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Title: Materials Data on KMg3(SiO3)4 by Materials Project

Abstract

KMg3(SiO3)4 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–3.03 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalentmore » SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1211817
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; KMg3(SiO3)4; K-Mg-O-Si
OSTI Identifier:
1738106
DOI:
https://doi.org/10.17188/1738106

Citation Formats

The Materials Project. Materials Data on KMg3(SiO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738106.
The Materials Project. Materials Data on KMg3(SiO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1738106
The Materials Project. 2020. "Materials Data on KMg3(SiO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1738106. https://www.osti.gov/servlets/purl/1738106. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738106,
title = {Materials Data on KMg3(SiO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KMg3(SiO3)4 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–3.03 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms.},
doi = {10.17188/1738106},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}