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Title: Materials Data on MgSnO2 by Materials Project

Abstract

MgSnO2 is Chalcostibite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.17 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+more » and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Sn2+ atom to form corner-sharing OMg3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sn2+ atom.« less

Publication Date:
Other Number(s):
mvc-13666
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; MgSnO2; Mg-O-Sn
OSTI Identifier:
1318943
DOI:
10.17188/1318943

Citation Formats

The Materials Project. Materials Data on MgSnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318943.
The Materials Project. Materials Data on MgSnO2 by Materials Project. United States. doi:10.17188/1318943.
The Materials Project. 2020. "Materials Data on MgSnO2 by Materials Project". United States. doi:10.17188/1318943. https://www.osti.gov/servlets/purl/1318943. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1318943,
title = {Materials Data on MgSnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSnO2 is Chalcostibite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.17 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Sn2+ atom to form corner-sharing OMg3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sn2+ atom.},
doi = {10.17188/1318943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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