U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SnO2 by Materials Project
Abstract
SnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the third Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–O bond distances ranging from 1.96–2.03 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.18 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the sixth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-5316
- 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; SnO2; O-Sn
- OSTI Identifier:
- 1321346
- DOI:
- https://doi.org/10.17188/1321346
Citation Formats
The Materials Project. Materials Data on SnO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321346.
The Materials Project. Materials Data on SnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321346
The Materials Project. 2020.
"Materials Data on SnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321346. https://www.osti.gov/servlets/purl/1321346. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1321346,
title = {Materials Data on SnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the third Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–O bond distances ranging from 1.96–2.03 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.18 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the sixth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Sn–O bond distances ranging from 1.95–2.03 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. In the eighth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Sn–O bond distances ranging from 1.95–2.03 Å. In the ninth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.17 Å. In the tenth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.96 Å) and two longer (2.02 Å) Sn–O bond length. In the eleventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the twelfth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.},
doi = {10.17188/1321346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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