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At least 1,279 records · Page 71
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DOE OSTI2020

Materials Data on CaHgPb by Materials Project

CaHgPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Hg and six equivalent Pb atoms to form a mixture of edge and face-sharing CaHg6Pb6 cuboctahedra. All Ca–Hg bond lengths are 3.52 Å. All Ca–Pb bond lengths are 3.52 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Pb atoms. All Hg–Pb bond lengths are 2.97 Å. Pb is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Hg atoms.

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DOE OSTI2020

Materials Data on SrCaPb by Materials Project

CaSrPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.52–3.79 Å. Ca is bonded to four equivalent Pb atoms to form a mixture of corner and edge-sharing CaPb4 tetrahedra. There are a spread of Ca–Pb bond distances ranging from 3.25–3.32 Å. Pb is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Ca atoms.

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Materials Data on Ba2Pb by Materials Project

Ba2Pb is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to five equivalent Pb atoms. There are a spread of Ba–Pb bond distances ranging from 3.68–4.26 Å. In the second Ba site, Ba is bonded to four equivalent Pb atoms to form a mixture of edge and corner-sharing BaPb4 tetrahedra. There are a spread of Ba–Pb bond distances ranging from 3.54–3.64 Å. Pb is bonded in a 9-coordinate geometry to nine Ba atoms.

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Materials Data on Ce2Pd2Pb by Materials Project

Ce2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.93 Å) and four longer (3.08 Å) Ce–Pd bond lengths. All Ce–Pb bond lengths are 3.49 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Ce, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.83 Å. Both Pd–Pb bond lengths are 3.14 Å. Pb is bonded to eight equivalent Ce and four equivalent Pd atoms to form a mixture of corner and face-sharing PbCe8Pd4 cuboctahedra.

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Materials Data on Y2Pd2Pb by Materials Project

Y2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.92 Å) and four longer (3.00 Å) Y–Pd bond lengths. All Y–Pb bond lengths are 3.46 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Y, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.81 Å. Both Pd–Pb bond lengths are 3.14 Å. Pb is bonded to eight equivalent Y and four equivalent Pd atoms to form a mixture of face and corner-sharing PbY8Pd4 cuboctahedra.

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DOE OSTI2020

Materials Data on Na15Pb4 by Materials Project

Na15Pb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight equivalent Na and four equivalent Pb atoms to form distorted NaNa8Pb4 cuboctahedra that share corners with eight equivalent PbNa12 cuboctahedra, edges with eight equivalent NaNa8Pb4 cuboctahedra, and faces with four equivalent PbNa12 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.50 Å) Na–Na bond lengths. All Na–Pb bond lengths are 3.60 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to two equivalent Na and three equivalent Pb atoms. There are a spread of Na–Pb bond distances ranging from 3.28–3.56 Å. Pb is bonded to twelve Na atoms to form distorted PbNa12 cuboctahedra that share corners with six equivalent NaNa8Pb4 cuboctahedra, edges with six equivalent PbNa12 cuboctahedra, faces with three equivalent NaNa8Pb4 cuboctahedra, and faces with five equivalent PbNa12 cuboctahedra.

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Materials Data on DyCuPb by Materials Project

DyCuPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to three equivalent Cu and six equivalent Pb atoms. All Dy–Cu bond lengths are 2.96 Å. There are three shorter (3.17 Å) and three longer (3.33 Å) Dy–Pb bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Dy and four equivalent Pb atoms. There are three shorter (2.76 Å) and one longer (2.99 Å) Cu–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Cu atoms.

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Materials Data on YPd2Pb by Materials Project

YPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Y–Pd bond lengths are 2.99 Å. All Y–Pb bond lengths are 3.46 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Y and eight equivalent Pd atoms.

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Materials Data on Pb5(SI3)2 by Materials Project

Pb5S2I6 crystallizes in the monoclinic C2/m 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 one S2- and six I1- atoms. The Pb–S bond length is 2.74 Å. There are a spread of Pb–I bond distances ranging from 3.24–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.73 Å) and two longer (2.83 Å) Pb–S bond lengths. Both Pb–I bond lengths are 3.58 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–I bond lengths. S2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing SPb4 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms.

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Materials Data on Pb7(ClF6)2 by Materials Project

Pb7F12Cl2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and five F1- atoms. Both Pb–Cl bond lengths are 3.18 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Pb–Cl bond lengths are 3.30 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.54 Å) and six longer (2.75 Å) Pb–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and nine F1- atoms. There are three shorter (3.42 Å) and six longer (3.44 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded to four Pb2+ and two equivalent Cl1- atoms to form a mixture of edge, corner, and face-sharing FPb4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and one Cl1- atom to form a mixture of distorted edge, corner, and face-sharing FPb4Cl tetrahedra.

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Materials Data on Pb9(Br5O2)2 by Materials Project

Pb9(O2Br5)2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are one shorter (2.77 Å) and four longer (3.11 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Pb–O bond length is 2.30 Å. There are a spread of Pb–Br bond distances ranging from 2.91–3.82 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.40 Å. There are one shorter (3.54 Å) and one longer (3.59 Å) Pb–Br bond lengths. O2- is bonded to four Pb2+ and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing OPb4Br tetrahedra. The O–Br bond length is 3.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pb2+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to eight Pb2+ and four equivalent O2- atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to five Pb2+ atoms.

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DOE OSTI2020

Materials Data on Pb7(BrF6)2 by Materials Project

Pb7F12Br2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Pb–Br bond lengths are 3.28 Å. There are a spread of Pb–F bond distances ranging from 2.44–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Pb–Br bond lengths are 3.35 Å. There are a spread of Pb–F bond distances ranging from 2.46–2.78 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.51 Å) and six longer (2.78 Å) Pb–F bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ and twelve F1- atoms. There are a spread of Br–F bond distances ranging from 3.50–3.61 Å. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ and nine F1- atoms. There are six shorter (3.43 Å) and three longer (3.53 Å) Br–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing FPb4Br3 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to five Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing FPb4Br3 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and one Br1- atom to form a mixture of corner, edge, and face-sharing FPb4Br tetrahedra.

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Materials Data on Li2AgPb by Materials Project

Li2AgPb 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 2.93 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.93 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Ag–Pb bond lengths are 2.93 Å. Pb is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.

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Materials Data on ErPbAu by Materials Project

ErAuPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded to four equivalent Au and six equivalent Pb atoms to form a mixture of distorted corner and face-sharing ErPb6Au4 tetrahedra. All Er–Au bond lengths are 2.95 Å. All Er–Pb bond lengths are 3.41 Å. Au is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pb atoms. All Au–Pb bond lengths are 2.95 Å. Pb is bonded in a distorted q6 geometry to six equivalent Er and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPbAu by Materials Project

HoAuPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded to four equivalent Au and six equivalent Pb atoms to form a mixture of distorted corner and face-sharing HoPb6Au4 tetrahedra. All Ho–Au bond lengths are 2.96 Å. All Ho–Pb bond lengths are 3.42 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pb atoms. All Au–Pb bond lengths are 2.96 Å. Pb is bonded in a distorted q6 geometry to six equivalent Ho and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PbAu by Materials Project

Li2AuPb is Zintl Phase-derived structured and 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 2.92 Å. In the second Li site, Li is bonded to four equivalent Au atoms to form distorted corner-sharing LiAu4 tetrahedra. All Li–Au bond lengths are 2.92 Å. Au is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Au–Pb bond lengths are 2.92 Å. Pb is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPbAu by Materials Project

TbAuPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded to four equivalent Au and six equivalent Pb atoms to form a mixture of distorted face and corner-sharing TbPb6Au4 tetrahedra. All Tb–Au bond lengths are 2.97 Å. All Tb–Pb bond lengths are 3.43 Å. Au is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Pb atoms. All Au–Pb bond lengths are 2.97 Å. Pb is bonded in a distorted q6 geometry to six equivalent Tb and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Pb by Materials Project

Ca2Pb is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Pb atoms to form a mixture of edge and corner-sharing CaPb4 tetrahedra. There are three shorter (3.20 Å) and one longer (3.30 Å) Ca–Pb bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.39–3.74 Å. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

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