Materials Data on SnO2 by Materials Project

Abstract

SnO2 is Hydrophilite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.06–2.15 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar 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 non-coplanar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms.