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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf4Ti(PbO3)5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4Ti(PbO3)5 by Materials Project

Hf4Ti(PbO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.04–2.16 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the fourth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the fifth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the sixth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the seventh Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Hf–O bond distances ranging from 2.04–2.15 Å. In the eighth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. 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 six HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six HfO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.83 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.80 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.82 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.84 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.82 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.82 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.80 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.80 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and two Pb2+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ti2(PbO3)5 by Materials Project

Hf3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three HfO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Hf–O bond distances ranging from 2.01–2.21 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Hf–O bond distances ranging from 2.02–2.23 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three HfO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Hf–O bond distances ranging from 2.04–2.14 Å. 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 two equivalent TiO6 octahedra and corners with four HfO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 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 HfO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.26 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.97 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 2.52–2.95 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 2.44–3.01 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 2.46–3.03 Å. In the fifth 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 2.47–3.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTi(PbO3)2 by Materials Project

HfTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗