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DOE OSTI2020

Materials Data on Pb4Se3S by Materials Project

Pb4Se3S is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five Se2- and one S2- atom to form a mixture of corner and edge-sharing PbSe5S octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.08 Å) and one longer (3.14 Å) Pb–Se bond lengths. The Pb–S bond length is 3.05 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six PbSe6 octahedra and edges with twelve PbSe5S octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.08 Å) and two longer (3.10 Å) Pb–Se bond lengths. In the third Pb2+ site, Pb2+ is bonded to two equivalent Se2- and four equivalent S2- atoms to form PbSe2S4 octahedra that share corners with six PbSe6 octahedra and edges with twelve PbSe5S octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Se bond lengths are 3.09 Å. All Pb–S bond lengths are 3.08 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with six equivalent SePb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with two equivalent SPb6 octahedra, corners with four equivalent SePb6 octahedra, and edges with twelve SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with two equivalent SePb6 octahedra, corners with four equivalent SPb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight equivalent SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5AgPb3 by Materials Project

La5AgPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ag and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LaAg2Pb5 pentagonal bipyramids. Both La–Ag bond lengths are 3.21 Å. There are a spread of La–Pb bond distances ranging from 3.34–3.64 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.56 Å. Ag is bonded to six equivalent La atoms to form face-sharing AgLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5AgPb3 by Materials Project

Ce5AgPb3 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 in a 6-coordinate geometry to six equivalent Pb atoms. All Ce–Pb bond lengths are 3.48 Å. In the second Ce site, Ce is bonded to two equivalent Ag and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing CeAg2Pb5 pentagonal bipyramids. Both Ce–Ag bond lengths are 3.21 Å. There are a spread of Ce–Pb bond distances ranging from 3.27–3.42 Å. Ag is bonded to six equivalent Ce atoms to form distorted face-sharing AgCe6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBiPb2 by Materials Project

InPb2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two InPb2Bi ribbons oriented in the (1, 0, 0) direction. In is bonded in a linear geometry to two equivalent Pb atoms. Both In–Pb bond lengths are 3.25 Å. Pb is bonded in a linear geometry to one In and one Bi atom. The Pb–Bi bond length is 2.87 Å. Bi is bonded in a linear geometry to two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Pb3 by Materials Project

Nd5Pb3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Nd–Pb bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Nd–Pb bond distances ranging from 3.23–3.75 Å. Pb is bonded in a 9-coordinate geometry to nine Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Pb by Materials Project

Ga3Pb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ga and four equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing GaGa4Pb4 tetrahedra. All Ga–Ga bond lengths are 3.10 Å. All Ga–Pb bond lengths are 3.10 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to eight equivalent Ga and two equivalent Pb atoms. Both Ga–Pb bond lengths are 3.40 Å. Pb is bonded in a body-centered cubic geometry to ten Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb3 by Materials Project

La5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.46 Å. In the second La site, La is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of La–Pb bond distances ranging from 3.30–3.76 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3IF5 by Materials Project

Pb3IF5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three equivalent I1- and seven F1- atoms. There are two shorter (3.70 Å) and one longer (3.71 Å) Pb–I bond lengths. There are a spread of Pb–F bond distances ranging from 2.44–2.81 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and four F1- atoms. All Pb–I bond lengths are 3.37 Å. There are one shorter (2.34 Å) and three longer (2.57 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–3.06 Å. I1- is bonded in a 3-coordinate geometry to six Pb2+ and seven F1- atoms. There are a spread of I–F bond distances ranging from 3.80–3.90 Å. There are five 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 six FPb4 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, edges with three equivalent FPb4 tetrahedra, and edges with three equivalent FPb4I3 trigonal pyramids. In the second 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 third F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted FPb4I3 trigonal pyramids that share corners with ten FPb4 tetrahedra, edges with nine FPb4 trigonal pyramids, and a faceface with one FPb4I3 tetrahedra. In the fourth 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 FPb4 tetrahedra, and a faceface with one FPb4I3 trigonal pyramid. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to six Pb2+ and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As9Pb5S18 by Materials Project

Pb5As9S18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first 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 2.85–3.52 Å. In the second 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 2.85–3.41 Å. In the third 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 2.94–3.20 Å. In the fourth 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 2.93–3.32 Å. In the fifth Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted edge-sharing PbS6 pentagonal pyramids. There are a spread of Pb–S bond distances ranging from 2.88–3.05 Å. There are nine inequivalent As+2.89+ sites. In the first As+2.89+ site, As+2.89+ is bonded to five S2- atoms to form distorted edge-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.25–2.99 Å. In the second As+2.89+ site, As+2.89+ is bonded to five S2- atoms to form distorted edge-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.27–2.99 Å. In the third As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.40 Å. In the fourth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.43 Å. In the fifth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.21–3.06 Å. In the sixth As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the seventh As+2.89+ site, As+2.89+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.77 Å. In the eighth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.23–3.03 Å. In the ninth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.23–3.05 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As+2.89+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.89+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.89+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pb2+ and two As+2.89+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.89+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.89+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.89+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.89+ atom. In the eleventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.89+ atoms. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and three As+2.89+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two As+2.89+ atoms. In the fifteenth S2- site, S2- is bonded to one Pb2+ and four As+2.89+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the sixteenth S2- site, S2- is bonded to one Pb2+ and four As+2.89+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the seventeenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and three As+2.89+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and three As+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Pd15Pb by Materials Project

Pd15Tl4Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Pb bond lengths are 2.90 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.91 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.90 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the fourth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdPd8Pb4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. Both Pd–Tl bond lengths are 2.91 Å. Both Pd–Pb bond lengths are 2.90 Å. In the fifth Pd site, Pd is bonded to eight Pd and four Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with twelve PdTl2Pd8Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5CuPb3 by Materials Project

Dy5CuPb3 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 to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing DyCu2Pb5 pentagonal bipyramids. Both Dy–Cu bond lengths are 2.90 Å. There are a spread of Dy–Pb bond distances ranging from 3.14–3.52 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 3.31 Å. Cu is bonded to six equivalent Dy atoms to form face-sharing CuDy6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcAg2Pb by Materials Project

AcAg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Pb atoms. All Ac–Ag bond lengths are 3.27 Å. All Ac–Pb bond lengths are 3.77 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Pb atoms. All Ag–Pb bond lengths are 3.27 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Ac and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Fe13Pb by Materials Project

Sm6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to twelve Fe and one Pb atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.25 Å. The Sm–Pb bond length is 3.40 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of Sm–Fe bond distances ranging from 2.91–3.29 Å. Both Sm–Pb bond lengths are 3.38 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra and faces with twelve FeSm5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of face and corner-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Pb is bonded in a distorted q6 geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCuPb by Materials Project

DyCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of face and edge-sharing DyCu6Pb6 cuboctahedra. All Dy–Cu bond lengths are 3.24 Å. All Dy–Pb bond lengths are 3.24 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.66 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5CuPb3 by Materials Project

La5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing LaCu2Pb5 pentagonal bipyramids. Both La–Cu bond lengths are 3.04 Å. There are a spread of La–Pb bond distances ranging from 3.37–3.83 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.49 Å. Cu is bonded to six equivalent La atoms to form face-sharing CuLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb3C by Materials Project

La5Pb3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent C atoms. There are a spread of La–Pb bond distances ranging from 3.41–3.92 Å. Both La–C bond lengths are 2.67 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.42 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. C is bonded to six equivalent La atoms to form face-sharing CLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5CuPb3 by Materials Project

Sm5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Sm–Pb bond lengths are 3.43 Å. In the second Sm site, Sm is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing SmCu2Pb5 pentagonal bipyramids. Both Sm–Cu bond lengths are 2.97 Å. There are a spread of Sm–Pb bond distances ranging from 3.26–3.69 Å. Cu is bonded to six equivalent Sm atoms to form face-sharing CuSm6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZnPb by Materials Project

Li2ZnPb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pb atoms to form distorted corner-sharing LiPb4 tetrahedra. All Li–Pb bond lengths are 2.90 Å. In the second Li site, Li is bonded to four equivalent Zn atoms to form distorted corner-sharing LiZn4 tetrahedra. All Li–Zn bond lengths are 2.90 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Zn–Pb bond lengths are 2.90 Å. Pb is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗