U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mvc-13666
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mg-O-Sn; MgSnO2; crystal structure
- OSTI Identifier:
- 1318943
- DOI:
- https://doi.org/10.17188/1318943
Citation Formats
Materials Data on MgSnO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318943.
Materials Data on MgSnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1318943
2020.
"Materials Data on MgSnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1318943. https://www.osti.gov/servlets/purl/1318943. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1318943,
title = {Materials Data on MgSnO2 by 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}
}