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DOE OSTI2020

Materials Data on Ni3(PbSe)2 by Materials Project

Ni3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a 2-coordinate geometry to four Pb and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (2.93 Å) Ni–Pb bond lengths. Both Ni–Se bond lengths are 2.30 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent Se atoms to form corner-sharing PbNi6Se2 hexagonal bipyramids. Both Pb–Se bond lengths are 3.24 Å. Se is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAgPb by Materials Project

TmAgPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to six equivalent Ag and five Pb atoms. There are two shorter (3.31 Å) and four longer (3.62 Å) Tm–Ag bond lengths. There are four shorter (3.18 Å) and one longer (3.24 Å) Tm–Pb bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Tm, two equivalent Ag, and four Pb atoms. Both Ag–Ag bond lengths are 3.18 Å. There are two shorter (2.88 Å) and two longer (2.93 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Tm and six equivalent Ag atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbF3 by Materials Project

PbF3 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent F atoms to form distorted corner-sharing PbF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 21°. All Pb–F bond lengths are 2.41 Å. In the second Pb site, Pb is bonded to six F atoms to form corner-sharing PbF6 octahedra. There are four shorter (2.11 Å) and two longer (2.13 Å) Pb–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pb atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAgPb by Materials Project

YAgPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six equivalent Ag and five Pb atoms. There are two shorter (3.37 Å) and four longer (3.62 Å) Y–Ag bond lengths. There are four shorter (3.21 Å) and one longer (3.23 Å) Y–Pb bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Y, two equivalent Ag, and four Pb atoms. Both Ag–Ag bond lengths are 3.25 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Ag atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3(PbS)2 by Materials Project

Pd3(PbS)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.93 Å) and two longer (3.04 Å) Pd–Pb bond lengths. Both Pd–S bond lengths are 2.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Pd and two equivalent S atoms to form corner-sharing PbPd6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.11 Å. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Pd atoms. S is bonded in a 4-coordinate geometry to three equivalent Pd and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(PbS)2 by Materials Project

Ni3Pb2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Ni–Pb bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing PbNi6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.16 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3O4 by Materials Project

Pb3O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.18 Å) and four longer (2.25 Å) Pb–O bond lengths. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Pb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Pb2 by Materials Project

Li7Pb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Pb atoms. There are two shorter (2.79 Å) and six longer (2.88 Å) Li–Li bond lengths. All Li–Pb bond lengths are 3.41 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. All Li–Pb bond lengths are 2.85 Å. In the third Li site, Li is bonded in a 1-coordinate geometry to four equivalent Pb atoms. There are one shorter (2.92 Å) and three longer (3.18 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded to three equivalent Li and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi3Pb4 tetrahedra. There are one shorter (2.91 Å) and three longer (2.98 Å) Li–Pb bond lengths. Pb is bonded in a 8-coordinate geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Pb3O by Materials Project

Ce5Pb3O crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted single-bond geometry to five Pb and one O atom. There are a spread of Ce–Pb bond distances ranging from 3.28–3.54 Å. The Ce–O bond length is 2.35 Å. In the second Ce site, Ce is bonded to six Pb atoms to form corner-sharing CePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are four shorter (3.30 Å) and two longer (3.59 Å) Ce–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight Ce atoms. In the second Pb site, Pb is bonded in a distorted q6 geometry to ten Ce atoms. O is bonded in a tetrahedral geometry to four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5(IF4)2 by Materials Project

Pb5(IF4)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.78 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.35 Å. There are a spread of Pb–F bond distances ranging from 2.55–3.03 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.87 Å. There are a spread of Pb–F bond distances ranging from 2.44–2.73 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.82 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and four F1- atoms. All Pb–I bond lengths are 3.33 Å. There are one shorter (2.34 Å) and three longer (2.59 Å) Pb–F bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 9-coordinate geometry to six Pb2+ and three equivalent F1- atoms. All I–F bond lengths are 3.67 Å. In the second I1- site, I1- is bonded in a 12-coordinate geometry to six Pb2+ and six F1- atoms. All I–F bond lengths are 3.81 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 trigonal pyramids that share corners with four FPb4I3 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, and edges with three equivalent FPb4 trigonal pyramids. In the second F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted FPb4I3 tetrahedra that share corners with ten FPb4 trigonal pyramids, edges with nine FPb4I3 tetrahedra, and a faceface with one FPb4I3 trigonal pyramid. In the third F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form a mixture of distorted face, edge, and corner-sharing FPb4I3 trigonal pyramids. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 trigonal pyramids that share corners with six FPb4I3 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, edges with three equivalent FPb4 tetrahedra, and edges with three equivalent FPb4 trigonal pyramids. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with six equivalent FPb4 tetrahedra, corners with six FPb4 trigonal pyramids, edges with three equivalent FPb4I3 tetrahedra, and edges with three equivalent FPb4 trigonal pyramids. In the sixth F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted edge-sharing FPb4I3 tetrahedra. In the seventh F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCdPb by Materials Project

CaCdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to six equivalent Cd and five Pb atoms. There are two shorter (3.50 Å) and four longer (3.77 Å) Ca–Cd bond lengths. There are one shorter (3.34 Å) and four longer (3.36 Å) Ca–Pb bond lengths. Cd is bonded in a 4-coordinate geometry to six equivalent Ca and four Pb atoms. There are two shorter (3.00 Å) and two longer (3.11 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Ca and six equivalent Cd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Pb5O11 by Materials Project

Pb5Ge3O11 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are nine 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 2.25–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.71 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.89 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.04 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 2.54–3.03 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.85 Å) Pb–O bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.80 Å) Pb–O bond lengths. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and a faceface with one PbO6 octahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Pb–O bond lengths. In the ninth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with six GeO4 tetrahedra and a faceface with one PbO6 pentagonal pyramid. There are three shorter (2.52 Å) and three longer (2.70 Å) Pb–O bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one PbO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one PbO6 octahedra, a cornercorner with one PbO6 pentagonal pyramid, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ge–O bond distances ranging from 1.76–1.84 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Pb17Se20 by Materials Project

Pr2Pb17Se20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with six PbSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with eight PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Pr–Se bond distances ranging from 2.93–3.09 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PbSe6 octahedra, corners with three equivalent PrSe6 octahedra, edges with three equivalent PrSe6 octahedra, and edges with seven PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Pb–Se bond distances ranging from 3.05–3.20 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six PbSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with ten PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Pb–Se bond distances ranging from 3.02–3.17 Å. In the third Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Pb–Se bond distances ranging from 3.00–3.21 Å. In the fourth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share a cornercorner with one PrSe6 octahedra, corners with three PbSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Pb–Se bond distances ranging from 2.93–3.31 Å. In the fifth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–Se bond distances ranging from 3.04–3.19 Å. In the sixth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PrSe6 octahedra, corners with four PbSe6 octahedra, an edgeedge with one PrSe6 octahedra, and edges with eleven PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Pb–Se bond distances ranging from 3.03–3.27 Å. In the seventh Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.09 Å) and four longer (3.12 Å) Pb–Se bond lengths. In the eighth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–Se bond distances ranging from 3.07–3.13 Å. In the ninth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–Se bond distances ranging from 3.04–3.18 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Pb2+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Pr3+ and three equivalent Pb2+ atoms to form distorted SePr2Pb3 square pyramids that share corners with four SePrPb5 octahedra, edges with four SePrPb5 octahedra, and edges with four equivalent SePr2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third Se2- site, Se2- is bonded to one Pr3+ and five Pb2+ atoms to form distorted SePrPb5 octahedra that share corners with three SePr2Pb4 octahedra, corners with two equivalent SePr2Pb3 square pyramids, edges with seven SePrPb5 octahedra, and edges with three equivalent SePr2Pb3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the fourth Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with four SePb6 octahedra and edges with eleven SePrPb5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth Se2- site, Se2- is bonded to two equivalent Pr3+ and four Pb2+ atoms to form distorted SePr2Pb4 octahedra that share corners with four SePrPb5 octahedra, corners with two equivalent SePr2Pb3 square pyramids, edges with nine SePrPb5 octahedra, and an edgeedge with one SePr2Pb3 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Pb3O8 by Materials Project

Pb3Nb2O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Nb–O bond distances ranging from 1.91–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.01 Å. In the third Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Pb–O bond distances ranging from 2.18–2.20 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.80 Å. In the sixth Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.92 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.02 Å. In the eighth Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.05 Å. In the ninth Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.72–2.80 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three 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 SmPb3 by Materials Project

SmPb3 is Uranium Silicide structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm is bonded to twelve Pb atoms to form a mixture of face and corner-sharing SmPb12 cuboctahedra. There are a spread of Sm–Pb bond distances ranging from 3.52–3.54 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm atoms. In the second Pb site, Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm atoms. In the third Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Zn5Pb by Materials Project

Nd2Zn5Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to thirteen Zn and two equivalent Pb atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.33 Å. Both Nd–Pb bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to ten Zn and four equivalent Pb atoms. There are a spread of Nd–Zn bond distances ranging from 3.25–3.68 Å. All Nd–Pb bond lengths are 3.33 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.90 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to five Nd, three equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.77 Å. In the third Zn site, Zn is bonded in a distorted single-bond geometry to five Nd, four equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.70 Å. Pb is bonded in a 9-coordinate geometry to six Nd and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCdPb by Materials Project

YbCdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to six equivalent Cd and five Pb atoms. There are two shorter (3.48 Å) and four longer (3.76 Å) Yb–Cd bond lengths. There are one shorter (3.33 Å) and four longer (3.34 Å) Yb–Pb bond lengths. Cd is bonded in a 4-coordinate geometry to six equivalent Yb and four Pb atoms. There are two shorter (2.98 Å) and two longer (3.09 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Yb and six equivalent Cd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗