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Title: Materials Data on SnO2 by Materials Project

Abstract

SnO2 crystallizes in the triclinic P1 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 SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.35 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 2.11–2.16 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.09 Å) and three longer (2.16 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.36 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 2.12–2.16 Å. In the sixth Sn4+ site, Sn4+ is bonded tomore » six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.35 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.15 Å) Sn–O bond lengths. In the eighth 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 2.11–2.15 Å. In the ninth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the tenth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five 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 four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–O bond distances ranging from 1.99–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two 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 rectangular see-saw-like geometry to four 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 distorted T-shaped geometry to three Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped 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 planar geometry to three Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a 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.« less

Publication Date:
Other Number(s):
mvc-5236
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; SnO2; O-Sn
OSTI Identifier:
1321320
DOI:
10.17188/1321320

Citation Formats

The Materials Project. Materials Data on SnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321320.
The Materials Project. Materials Data on SnO2 by Materials Project. United States. doi:10.17188/1321320.
The Materials Project. 2020. "Materials Data on SnO2 by Materials Project". United States. doi:10.17188/1321320. https://www.osti.gov/servlets/purl/1321320. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1321320,
title = {Materials Data on SnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SnO2 crystallizes in the triclinic P1 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 SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.35 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 2.11–2.16 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.09 Å) and three longer (2.16 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.36 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 2.12–2.16 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.35 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.15 Å) Sn–O bond lengths. In the eighth 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 2.11–2.15 Å. In the ninth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the tenth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five 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 four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–O bond distances ranging from 1.99–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two 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 rectangular see-saw-like geometry to four 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 distorted T-shaped geometry to three Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped 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 planar geometry to three Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a 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 = {10.17188/1321320},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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