Materials Data on Ti3NiBi2(PbO6)2 by Materials Project

Abstract

Ti3NiBi2(PbO6)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. There are two inequivalent Pb2+ sites. In the first 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 2.42–3.22 Å. In the second 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 2.36–3.26 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.21 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ni2+, one Pb2+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ni2+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, one Ni2+, one Pb2+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, one Ni2+, one Pb2+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Ni2+, one Pb2+, and one Bi3+ atom.