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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 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↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–O bond distances ranging from 1.99–2.44 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (2.04 Å) and three longer (2.24 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.51 Å) and six longer (2.94 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.47 Å) and six longer (2.96 Å) Pb–O bond lengths. There are two 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 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi4(PbO3)5 by Materials Project

ZrTi4(PbO3)5 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.95 Å) and four longer (2.11 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.74–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.74 Å) and four longer (2.00 Å) Ti–O bond length. There are three 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 2.49–2.91 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 2.51–2.95 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 2.49–2.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zr4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Ti4+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four 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 Zr3Ti(PbO3)4 by Materials Project

Zr3Ti(PbO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.45 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 2.42–3.09 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 2.43–3.11 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 2.43–3.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one 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 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ti(PbO3)3 by Materials Project

Zr2Ti(PbO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.41 Å. There are two 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 2.40–3.22 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 2.44–3.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Ti–O bond distances ranging from 1.83–2.39 Å. There are two 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 2.43–3.14 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 2.42–3.11 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 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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↗
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 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 Zr3Ti2(PbO3)5 by Materials Project

Zr3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. There are two 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 1.80–2.48 Å. In the second 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 1.79–2.48 Å. There are five 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 2.45–3.11 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 2.47–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.21 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to three O2- atoms. There are two shorter (2.42 Å) and one longer (2.47 Å) Pb–O bond lengths. In the fifth 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 2.41–3.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.98 Å) and four longer (2.09 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.76–2.36 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.90 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Ti2(PbO3)5 by Materials Project

Zr3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three ZrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Zr–O bond distances ranging from 2.03–2.28 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two TiO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three ZrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 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 two equivalent TiO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Ti–O bond distances ranging from 1.86–2.30 Å. There are five 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 2.46–3.00 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 2.43–3.08 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 2.48–3.11 Å. In the fourth 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 2.42–3.15 Å. In the fifth 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 2.43–3.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one 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 one Zr4+, one Ti4+, and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ 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 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.43 Å. There are two 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 2.42–3.09 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 2.45–3.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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 equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Ti(PbO3)5 by Materials Project

Zr4Ti(PbO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.47 Å. There are five 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 2.44–3.13 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 2.41–3.17 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 2.40–3.14 Å. In the fourth 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 2.44–3.13 Å. In the fifth 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 2.43–3.12 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three 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↗
DOE OSTI2020

Materials Data on Zr2Ti(PbO3)3 by Materials Project

Zr2Ti(PbO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Zr–O bond distances ranging from 2.05–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Zr–O bond distances ranging from 2.05–2.21 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.40 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 2.47–3.03 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 2.43–3.04 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 2.44–3.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ti(PbO3)3 by Materials Project

Zr2Ti(PbO3)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.03 Å) and three longer (2.25 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.05 Å) and three longer (2.20 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. 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 three shorter (2.44 Å) and six longer (3.00 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.97 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.49 Å) and six longer (2.99 Å) Pb–O bond lengths. There are three 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 2-coordinate geometry to two Zr4+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Ti2(PbO3)5 by Materials Project

Zr3Ti2(PbO3)5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.02 Å) and three longer (2.26 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.04 Å) and three longer (2.20 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 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 three shorter (2.05 Å) and three longer (2.20 Å) Zr–O bond lengths. 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 three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. 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 octahedral tilt angles are 14°. There are three shorter (1.88 Å) and three longer (2.21 Å) Ti–O bond lengths. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (3.00 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.97 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.25 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.98 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.46 Å) and six longer (2.99 Å) Pb–O bond lengths. There are five 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 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗