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 four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Hf–O bond length. In the second Hf4+ site, Hf4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Hf–O bond distances ranging from 1.89–1.92 Å. In the third Hf4+ site, Hf4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Hf–O bond distances ranging from 1.89–1.92 Å. In the fourth Hf4+ site, Hf4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Hf–O bond lengths are 1.90 Å. Ti4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.78 Å) and one longer (1.79 Å) Ti–O bond length. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.30 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.31 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.30 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+ and one Pb2+ atom.