Materials Data on TiAs2O7 by Materials Project
TiAs2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms.