Materials Data on CaTiSiO5 by Materials Project
CaTiSiO5 crystallizes in the monoclinic P2_1/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 2.27–2.64 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 38°. There are a spread of Ti–O bond distances ranging from 1.83–2.05 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 36–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are five 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 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom.