Materials Data on Ti3(WO6)2 by Materials Project

Abstract

Ti3(WO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Ti–O bond distances ranging from 1.80–1.85 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.80–1.84 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six TiO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six TiO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one W6+ atom.