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Title: Materials Data on MgSiO3 by Materials Project

Abstract

MgSiO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with three SiO5 trigonal bipyramids, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mg–O bond distances ranging from 1.93–2.33 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with three SiO5 trigonal bipyramids, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mg–O bond distances ranging from 1.92–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with three SiO5 trigonal bipyramids, edges with threemore » MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Si–O bond distances ranging from 1.71–1.83 Å. In the second Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with three SiO5 trigonal bipyramids, edges with three MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Si–O bond distances ranging from 1.71–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-642209
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; MgSiO3; Mg-O-Si
OSTI Identifier:
1280089
DOI:
https://doi.org/10.17188/1280089

Citation Formats

The Materials Project. Materials Data on MgSiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280089.
The Materials Project. Materials Data on MgSiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1280089
The Materials Project. 2020. "Materials Data on MgSiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1280089. https://www.osti.gov/servlets/purl/1280089. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1280089,
title = {Materials Data on MgSiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSiO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with three SiO5 trigonal bipyramids, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mg–O bond distances ranging from 1.93–2.33 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with three SiO5 trigonal bipyramids, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mg–O bond distances ranging from 1.92–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with three SiO5 trigonal bipyramids, edges with three MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Si–O bond distances ranging from 1.71–1.83 Å. In the second Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with three SiO5 trigonal bipyramids, edges with three MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Si–O bond distances ranging from 1.71–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms.},
doi = {10.17188/1280089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}