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DOE OSTI2020

Materials Data on TaPbBr by Materials Project

TaPbBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded to six equivalent Pb and four equivalent Br atoms to form a mixture of distorted corner and face-sharing TaPb6Br4 tetrahedra. All Ta–Pb bond lengths are 3.39 Å. All Ta–Br bond lengths are 2.94 Å. Pb is bonded in a 4-coordinate geometry to six equivalent Ta and four equivalent Br atoms. All Pb–Br bond lengths are 2.94 Å. Br is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Pb atoms.

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DOE OSTI2020

Materials Data on IrPbBr by Materials Project

IrPbBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded to four equivalent Pb atoms to form IrPb4 tetrahedra that share corners with four equivalent BrPb4 tetrahedra, corners with twelve equivalent IrPb4 tetrahedra, and edges with six equivalent BrPb4 tetrahedra. All Ir–Pb bond lengths are 2.97 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Br atoms. All Pb–Br bond lengths are 2.97 Å. Br is bonded to four equivalent Pb atoms to form BrPb4 tetrahedra that share corners with four equivalent IrPb4 tetrahedra, corners with twelve equivalent BrPb4 tetrahedra, and edges with six equivalent IrPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlB2Pb by Materials Project

AlB2Pb is Fluorite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Al is bonded in a body-centered cubic geometry to four equivalent B and four equivalent Pb atoms. All Al–B bond lengths are 2.77 Å. All Al–Pb bond lengths are 2.77 Å. There are two inequivalent B sites. In the first B site, B is bonded to four equivalent Pb atoms to form corner-sharing BPb4 tetrahedra. All B–Pb bond lengths are 2.77 Å. In the second B site, B is bonded to four equivalent Al atoms to form corner-sharing BAl4 tetrahedra. Pb is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPbW by Materials Project

WPbP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a 4-coordinate geometry to four equivalent Pb and six equivalent P atoms. All W–Pb bond lengths are 2.86 Å. All W–P bond lengths are 3.31 Å. Pb is bonded in a body-centered cubic geometry to four equivalent W and four equivalent P atoms. All Pb–P bond lengths are 2.86 Å. P is bonded to six equivalent W and four equivalent Pb atoms to form a mixture of distorted corner and face-sharing PPb4W6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2PbW by Materials Project

Mg2WPb is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent W atoms to form distorted MgW4 tetrahedra that share corners with four equivalent PbMg4W4 tetrahedra, corners with twenty-four MgW4 tetrahedra, edges with six equivalent PbMg4W4 tetrahedra, and faces with four equivalent MgPb4W6 tetrahedra. All Mg–W bond lengths are 2.98 Å. In the second Mg site, Mg is bonded to six equivalent W and four equivalent Pb atoms to form distorted MgPb4W6 tetrahedra that share corners with four equivalent WMg10Pb4 tetrahedra, corners with twelve equivalent PbMg4W4 tetrahedra, corners with eighteen MgW4 tetrahedra, edges with six equivalent WMg10Pb4 tetrahedra, faces with four equivalent PbMg4W4 tetrahedra, and faces with sixteen MgPb4W6 tetrahedra. All Mg–W bond lengths are 3.45 Å. All Mg–Pb bond lengths are 2.98 Å. W is bonded to ten Mg and four equivalent Pb atoms to form distorted WMg10Pb4 tetrahedra that share corners with four equivalent MgPb4W6 tetrahedra, corners with six equivalent WMg10Pb4 tetrahedra, corners with twelve equivalent PbMg4W4 tetrahedra, edges with six equivalent MgPb4W6 tetrahedra, faces with four equivalent PbMg4W4 tetrahedra, and faces with twelve equivalent WMg10Pb4 tetrahedra. All W–Pb bond lengths are 2.98 Å. Pb is bonded to four equivalent Mg and four equivalent W atoms to form distorted PbMg4W4 tetrahedra that share corners with twelve equivalent WMg10Pb4 tetrahedra, corners with sixteen MgW4 tetrahedra, edges with six equivalent MgW4 tetrahedra, edges with twelve equivalent PbMg4W4 tetrahedra, faces with four equivalent MgPb4W6 tetrahedra, and faces with four equivalent WMg10Pb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAsPb2 by Materials Project

TaPb2As is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Ta–Pb bond lengths are 3.14 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent As atoms. All Pb–As bond lengths are 3.14 Å. As is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePbW2 by Materials Project

W2FePb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 8-coordinate geometry to four equivalent W, six equivalent Fe, and four equivalent Pb atoms. All W–W bond lengths are 2.78 Å. All W–Fe bond lengths are 3.21 Å. All W–Pb bond lengths are 2.78 Å. In the second W site, W is bonded to four equivalent W and four equivalent Fe atoms to form distorted edge-sharing WFe4W4 tetrahedra. All W–Fe bond lengths are 2.78 Å. Fe is bonded in a distorted body-centered cubic geometry to ten W and four equivalent Pb atoms. All Fe–Pb bond lengths are 2.78 Å. Pb is bonded in a distorted body-centered cubic geometry to four equivalent W and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHf2Pb by Materials Project

YHf2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Hf and six equivalent Pb atoms. All Y–Hf bond lengths are 3.21 Å. All Y–Pb bond lengths are 3.71 Å. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Pb atoms. All Hf–Pb bond lengths are 3.21 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Y and eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5NiPb3 by Materials Project

Dy5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Dy–Ni bond lengths are 2.75 Å. There are a spread of Dy–Pb bond distances ranging from 3.20–3.68 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Dy–Pb bond lengths are 3.27 Å. Ni is bonded to six equivalent Dy atoms to form face-sharing NiDy6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5NiPb3 by Materials Project

Tm5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Tm–Ni bond lengths are 2.72 Å. There are a spread of Tm–Pb bond distances ranging from 3.15–3.64 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tm–Pb bond lengths are 3.23 Å. Ni is bonded to six equivalent Tm atoms to form face-sharing NiTm6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5NiPb3 by Materials Project

Tb5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Tb–Ni bond lengths are 2.77 Å. There are a spread of Tb–Pb bond distances ranging from 3.20–3.67 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tb–Pb bond lengths are 3.28 Å. Ni is bonded to six equivalent Tb atoms to form face-sharing NiTb6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5NiPb3 by Materials Project

Ce5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ni and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing CeNi2Pb5 pentagonal bipyramids. Both Ce–Ni bond lengths are 2.80 Å. There are a spread of Ce–Pb bond distances ranging from 3.31–3.55 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ce–Pb bond lengths are 3.36 Å. Ni is bonded to six equivalent Ce atoms to form face-sharing NiCe6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5NiPb3 by Materials Project

Pr5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Pr–Ni bond lengths are 2.84 Å. There are a spread of Pr–Pb bond distances ranging from 3.30–3.81 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Pr–Pb bond lengths are 3.36 Å. Ni is bonded to six equivalent Pr atoms to form face-sharing NiPr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5CuPb3 by Materials Project

Y5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Y–Cu bond lengths are 2.82 Å. There are a spread of Y–Pb bond distances ranging from 3.08–3.61 Å. In the second Y site, Y is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing YPb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Y–Pb bond lengths are 3.24 Å. Cu is bonded to six equivalent Y atoms to form face-sharing CuY6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As3Pb5ClO9 by Materials Project

Pb5As3O9Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are two shorter (2.30 Å) and one longer (2.64 Å) Pb–O bond lengths. The Pb–Cl bond length is 3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are three shorter (2.67 Å) and three longer (2.76 Å) Pb–O bond lengths. The Pb–Cl bond length is 2.92 Å. In the third Pb2+ site, Pb2+ is bonded to six equivalent O2- atoms to form distorted face-sharing PbO6 octahedra. There are three shorter (2.43 Å) and three longer (2.91 Å) Pb–O bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. Cl1- is bonded in a trigonal pyramidal geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8(Pb3S7)3 by Materials Project

Pb9Sb8S21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent PbS6 pentagonal pyramids, corners with two SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS6 pentagonal pyramid, and edges with two SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.89–3.45 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share a cornercorner with one PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, a cornercorner with one SbS5 square pyramid, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Pb–S bond distances ranging from 2.85–3.35 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share a cornercorner with one PbS6 pentagonal pyramid, corners with four SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and edges with three SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.82–3.34 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.70 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.69–3.59 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent PbS6 octahedra, a cornercorner with one SbS5 square pyramid, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–66°. There are a spread of Sb–S bond distances ranging from 2.44–3.14 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one PbS6 pentagonal pyramid, corners with two SbS5 square pyramids, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Sb–S bond distances ranging from 2.43–3.21 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one SbS5 square pyramid, edges with two equivalent PbS6 octahedra, edges with two equivalent PbS6 pentagonal pyramids, and edges with two SbS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–S bond distances ranging from 2.46–3.15 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.24 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to two Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the fourth S2- site, S2- is bonded to four Pb2+ and one Sb3+ atom to form distorted edge-sharing SSbPb4 square pyramids. In the fifth S2- site, S2- is bonded to three Pb2+ and two Sb3+ atoms to form distorted edge-sharing SSb2Pb3 square pyramids. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(PbO2)3 by Materials Project

Pb3UO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with three PbO6 pentagonal pyramids, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of U–O bond distances ranging from 2.02–2.24 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Pb–O bond distances ranging from 2.30–2.91 Å. In the third Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Pb–O bond distances ranging from 2.25–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Pb2+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent U6+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Pd2Pb by Materials Project

Pr2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.99 Å) and four longer (3.11 Å) Pr–Pd bond lengths. All Pr–Pb bond lengths are 3.54 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Pr, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.81 Å. Both Pd–Pb bond lengths are 3.22 Å. Pb is bonded to eight equivalent Pr and four equivalent Pd atoms to form a mixture of face and corner-sharing PbPr8Pd4 cuboctahedra.

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