Materials Data on Hf4Ti(PbO3)5 by Materials Project

Abstract

Hf4Ti(PbO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.04–2.16 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the fourth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the fifth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the sixth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the seventh Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Hf–O bond distances ranging from 2.04–2.15 Å. In the eighth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 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 six HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.83 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.80 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.82 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.84 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.82 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.82 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.80 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.80 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms.