Materials Data on TiSn9O20 by Materials Project

Abstract

TiSn9O20 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight SnO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (1.99 Å) and two longer (2.03 Å) Ti–O bond lengths. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six SnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.08 Å) and two longer (2.12 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with seven SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent 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 trigonal planar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms.