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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgTi3Nb2(PbO3)6 by Materials Project

MgTi3Nb2(PbO3)6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.06 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 three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. All Pb–O bond lengths are 2.84 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are three shorter (2.80 Å) and nine longer (2.84 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiNb2(PbO3)4 by Materials Project

MgTiNb2(PbO3)4 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 two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Mg–O bond distances ranging from 2.07–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Mg–O bond distances ranging from 2.06–2.26 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 six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ti–O bond distances ranging from 1.83–2.27 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three MgO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.26 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three MgO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.35 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three MgO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three MgO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Nb–O bond distances ranging from 1.88–2.35 Å. There are eight 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 2.50–3.29 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.29 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 2.43–3.20 Å. In the fourth 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 2.38–3.24 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 2.45–3.27 Å. In the sixth 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 2.41–3.24 Å. In the seventh 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 2.48–3.17 Å. In the eighth 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiNb2(PbO3)4 by Materials Project

MgTiNb2(PbO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. There are four 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 2.37–3.18 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. In the third 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 2.37–3.17 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2Nb2(PbO3)5 by Materials Project

MgTi2Nb2(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mg–O bond distances ranging from 2.06–2.35 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 1.78–2.42 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 1.79–2.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Nb–O bond distances ranging from 1.95–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Nb–O bond distances ranging from 1.87–2.44 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.95 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.19 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.95 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.93 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 2.57–2.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two 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 Ti4+, one Nb5+, and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗