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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2Ti3(PbO3)5 by Materials Project

Zr2Ti3(PbO3)5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Ti3(PbO3)5 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Zr–O bond length. In the second Zr4+ site, Zr4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Zr–O bond lengths are 1.91 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ti–O bond lengths are 1.77 Å. In the second Ti4+ site, Ti4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ti–O bond lengths are 1.77 Å. In the third Ti4+ site, Ti4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ti–O bond lengths are 1.77 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.14 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.15 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.18 Å) Pb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ti3(PbO3)5 by Materials Project

Zr2Ti3(PbO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, 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. In the second Zr4+ site, 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. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.08 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.09 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.09 Å. There are five 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 2.52–2.98 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 2.51–2.94 Å. In the third 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 2.47–2.91 Å. In the fourth 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 2.46–2.92 Å. In the fifth 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 2.48–2.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zr4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zr4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗