Materials Data on HfTi(PbO3)2 by Materials Project

HfTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms.