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At least 1,171 records · Page 65
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DOE OSTI2020

Materials Data on Mg5Pb by Materials Project

Mg5Pb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Pb atoms. Both Mg–Pb bond lengths are 3.29 Å. In the second Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Pb atoms. All Mg–Pb bond lengths are 3.24 Å. Pb is bonded to twelve Mg atoms to form a mixture of edge and face-sharing PbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5GaPb3 by Materials Project

Zr5GaPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ga and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ZrGa2Pb5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Pb bond distances ranging from 3.03–3.20 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZnPb by Materials Project

CaZnPb 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 Zn and six equivalent Pb atoms to form a mixture of edge and face-sharing CaZn6Pb6 cuboctahedra. All Ca–Zn bond lengths are 3.40 Å. All Ca–Pb bond lengths are 3.40 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Ca and three equivalent Pb atoms. All Zn–Pb bond lengths are 2.76 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Ca and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyPd2Pb by Materials Project

DyPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Dy–Pd bond lengths are 2.99 Å. All Dy–Pb bond lengths are 3.45 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Dy 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 Dy and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCdPb2 by Materials Project

NaCdPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaCdPb2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pb atoms. Both Na–Pb bond lengths are 3.10 Å. Cd is bonded in a linear geometry to two equivalent Pb atoms. Both Cd–Pb bond lengths are 2.84 Å. Pb is bonded in a linear geometry to one Na and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5CuPb3 by Materials Project

Er5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ErCu2Pb5 pentagonal bipyramids. Both Er–Cu bond lengths are 2.84 Å. There are a spread of Er–Pb bond distances ranging from 3.14–3.56 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Er–Pb bond lengths are 3.26 Å. Cu is bonded to six equivalent Er atoms to form face-sharing CuEr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHgPb2 by Materials Project

HgTlPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgTlPb2 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent Pb atoms. Both Hg–Pb bond lengths are 2.91 Å. Tl is bonded in a linear geometry to two equivalent Pb atoms. Both Tl–Pb bond lengths are 2.84 Å. Pb is bonded in a linear geometry to one Hg and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAg2Pb by Materials Project

EuAg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Pb atoms. All Eu–Ag bond lengths are 3.17 Å. All Eu–Pb bond lengths are 3.67 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pb atoms. All Ag–Pb bond lengths are 3.17 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Eu and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCuPb by Materials Project

MgCuPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to four equivalent Cu and six equivalent Pb atoms. All Mg–Cu bond lengths are 2.77 Å. All Mg–Pb bond lengths are 3.20 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pb atoms. All Cu–Pb bond lengths are 2.77 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Mg and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPd2Pb by Materials Project

UPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All U–Pd bond lengths are 3.00 Å. All U–Pb bond lengths are 3.46 Å. Pd is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Pb atoms. All Pd–Pb bond lengths are 3.00 Å. Pb is bonded in a 8-coordinate geometry to six equivalent U and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pb by Materials Project

Y3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Pb atoms to form distorted YY8Pb4 cuboctahedra that share corners with twelve equivalent YY8Pb4 cuboctahedra, edges with eight equivalent YY8Pb4 cuboctahedra, edges with eight equivalent PbY12 cuboctahedra, faces with four equivalent PbY12 cuboctahedra, and faces with ten equivalent YY8Pb4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.57 Å) Y–Y bond lengths. All Y–Pb bond lengths are 3.57 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Pb atoms. All Y–Pb bond lengths are 3.34 Å. Pb is bonded to twelve Y atoms to form PbY12 cuboctahedra that share corners with four equivalent PbY12 cuboctahedra, edges with eight equivalent PbY12 cuboctahedra, edges with sixteen equivalent YY8Pb4 cuboctahedra, faces with four equivalent PbY12 cuboctahedra, and faces with eight equivalent YY8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Pb3 by Materials Project

Tb5Pb3 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 6-coordinate geometry to six equivalent Pb atoms. All Tb–Pb bond lengths are 3.25 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Tb–Pb bond distances ranging from 3.12–3.63 Å. Pb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScPd2Pb by Materials Project

ScPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Sc–Pd bond lengths are 2.90 Å. All Sc–Pb bond lengths are 3.35 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.90 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbClO by Materials Project

PbOCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb is bonded in a 3-coordinate geometry to three equivalent O and five equivalent Cl atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.04–3.21 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Pb atoms. Cl is bonded in a 5-coordinate geometry to five equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ge2Pb by Materials Project

Sr2PbGe2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to four equivalent Pb and six equivalent Ge atoms. All Sr–Pb bond lengths are 3.72 Å. There are four shorter (3.31 Å) and two longer (3.41 Å) Sr–Ge bond lengths. Pb is bonded in a distorted q6 geometry to eight equivalent Sr and two equivalent Ge atoms. Both Pb–Ge bond lengths are 3.13 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Sr, one Pb, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ti3(PbO3)5 by Materials Project

Zr2Ti3(PbO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.97–2.52 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.97–2.52 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.08 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.09 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.09 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.94 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.92 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zr4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zr4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnTe(PbS)4 by Materials Project

SnTe(PbS)4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form PbTe3S3 octahedra that share corners with three equivalent PbS6 octahedra, corners with three equivalent SnTe3S3 octahedra, edges with three equivalent SnTe3S3 octahedra, and edges with nine PbTe3S3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Pb–Te bond lengths are 3.22 Å. All Pb–S bond lengths are 2.99 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.01 Å) and three longer (3.02 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.02 Å) and three longer (3.04 Å) Pb–S bond lengths. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with three equivalent PbS6 octahedra, corners with three equivalent SnTe3S3 octahedra, edges with three equivalent SnTe3S3 octahedra, and edges with nine PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (3.00 Å) and three longer (3.06 Å) Pb–S bond lengths. Sn2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form SnTe3S3 octahedra that share corners with six PbS6 octahedra, edges with six PbS6 octahedra, and edges with six equivalent SnTe3S3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. All Sn–Te bond lengths are 3.14 Å. All Sn–S bond lengths are 2.91 Å. Te2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form TeSn3Pb3 octahedra that share corners with six SPb6 octahedra, edges with six equivalent TeSn3Pb3 octahedra, and edges with six SPb6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with three equivalent TeSn3Pb3 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent TeSn3Pb3 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth S2- site, S2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form SSn3Pb3 octahedra that share corners with three equivalent TeSn3Pb3 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent TeSn3Pb3 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmPd2Pb by Materials Project

TmPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Tm–Pd bond lengths are 2.97 Å. All Tm–Pb bond lengths are 3.43 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.97 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Tm and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗