Materials Data on CaTiSiO5 by Materials Project

Abstract

CaTiSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ti4+ atoms.