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

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mvc-5236

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:

1321320

DOI:

https://doi.org/10.17188/1321320