Materials Data on Hf3Ti2(PbO3)5 by Materials Project

Abstract

Hf3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three HfO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Hf–O bond distances ranging from 2.01–2.21 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Hf–O bond distances ranging from 2.02–2.23 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three HfO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Hf–O bond distances ranging from 2.04–2.14 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.26 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.01 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.03 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and three Pb2+ atoms.