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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 four O2- atoms to form MgO4 trigonal pyramids that share a cornercorner with one MgO6 octahedra, a cornercorner with one SiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent MgO4 trigonal pyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Mg–O bond distances ranging from 1.88–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Mg–O bond distances ranging from 1.92–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form distorted SiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners withmore » three equivalent SiO4 tetrahedra, a cornercorner with one MgO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Si–O bond distances ranging from 1.65–2.06 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three equivalent SiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-657336
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; MgSiO3; Mg-O-Si
OSTI Identifier:
1281359
DOI:
https://doi.org/10.17188/1281359

Citation Formats

The Materials Project. Materials Data on MgSiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281359.
The Materials Project. Materials Data on MgSiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1281359
The Materials Project. 2020. "Materials Data on MgSiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1281359. https://www.osti.gov/servlets/purl/1281359. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1281359,
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 four O2- atoms to form MgO4 trigonal pyramids that share a cornercorner with one MgO6 octahedra, a cornercorner with one SiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent MgO4 trigonal pyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Mg–O bond distances ranging from 1.88–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Mg–O bond distances ranging from 1.92–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form distorted SiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, a cornercorner with one MgO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Si–O bond distances ranging from 1.65–2.06 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three equivalent SiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom.},
doi = {10.17188/1281359},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}