Results for “ZrTi2(PbO3)3” | Engineering Papers

DOE OSTI2020

Materials Data on ZrTi2(PbO3)3 by Materials Project

ZrTi2(PbO3)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.97–2.52 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.05 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrTi2(PbO3)3 by Materials Project

ZrTi2(PbO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Zr–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 1.88–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. There are three inequivalent Pb2+ sites. In the first 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 2.43–3.01 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 2.47–2.97 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 2.51–2.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗