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Title: Materials Data on MgO by Materials Project

Abstract

MgO is Moissanite-4H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 1.99 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 2.00 Å. There are six inequivalent O2- sites.more » In the first O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the second O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the third O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the fifth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the sixth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775808
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; MgO; Mg-O
OSTI Identifier:
1303614
DOI:
10.17188/1303614

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303614.
Persson, Kristin, & Project, Materials. Materials Data on MgO by Materials Project. United States. doi:10.17188/1303614.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgO by Materials Project". United States. doi:10.17188/1303614. https://www.osti.gov/servlets/purl/1303614. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1303614,
title = {Materials Data on MgO by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgO is Moissanite-4H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 1.99 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the second O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the third O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the fifth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the sixth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra.},
doi = {10.17188/1303614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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