Materials Data on In2Si2O7 by Materials Project

Abstract

In2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent InO6 pentagonal pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Si4+ atom.