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Title: Materials Data on Mg3Si2O9 by Materials Project

Abstract

(MgO2)3Mg3Si4O12 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mg3Si4O12 sheets oriented in the (0, 0, 1) direction and two MgO2 sheets oriented in the (0, 0, 1) direction. In each Mg3Si4O12 sheet, there are two 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 2.03–2.15 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 equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 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 56–59°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4more » tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In each MgO2 sheet, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (1.94 Å) and four longer (2.06 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (1.95 Å) and four longer (2.06 Å) Mg–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.« less

Publication Date:
Other Number(s):
mp-1210918
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; Mg3Si2O9; Mg-O-Si
OSTI Identifier:
1748404
DOI:
https://doi.org/10.17188/1748404

Citation Formats

The Materials Project. Materials Data on Mg3Si2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748404.
The Materials Project. Materials Data on Mg3Si2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1748404
The Materials Project. 2020. "Materials Data on Mg3Si2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1748404. https://www.osti.gov/servlets/purl/1748404. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748404,
title = {Materials Data on Mg3Si2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {(MgO2)3Mg3Si4O12 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mg3Si4O12 sheets oriented in the (0, 0, 1) direction and two MgO2 sheets oriented in the (0, 0, 1) direction. In each Mg3Si4O12 sheet, there are two 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 2.03–2.15 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 equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 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 56–59°. There are a spread of Si–O bond distances ranging from 1.64–1.66 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 57–59°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In each MgO2 sheet, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (1.94 Å) and four longer (2.06 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (1.95 Å) and four longer (2.06 Å) Mg–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.},
doi = {10.17188/1748404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}