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At least 1,279 records · Page 71
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DOE OSTI2020

Materials Data on Zr3Pb by Materials Project

Zr3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Pb atoms to form distorted ZrZr8Pb4 cuboctahedra that share corners with twelve equivalent ZrZr8Pb4 cuboctahedra, edges with eight equivalent ZrZr8Pb4 cuboctahedra, edges with eight equivalent PbZr12 cuboctahedra, faces with four equivalent PbZr12 cuboctahedra, and faces with ten equivalent ZrZr8Pb4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.27 Å) Zr–Zr bond lengths. All Zr–Pb bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to eight equivalent Zr and four equivalent Pb atoms. All Zr–Pb bond lengths are 3.11 Å. Pb is bonded to twelve Zr atoms to form PbZr12 cuboctahedra that share corners with four equivalent PbZr12 cuboctahedra, edges with eight equivalent PbZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Pb4 cuboctahedra, faces with four equivalent PbZr12 cuboctahedra, and faces with eight equivalent ZrZr8Pb4 cuboctahedra.

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DOE OSTI2020

Materials Data on YbAg2Pb by Materials Project

YbAg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Pb atoms. All Yb–Ag bond lengths are 3.10 Å. All Yb–Pb bond lengths are 3.58 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Pb atoms. All Ag–Pb bond lengths are 3.10 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Yb and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Pb by Materials Project

Mg2Pb is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.05–3.37 Å. In the second Mg site, Mg is bonded to four equivalent Pb atoms to form a mixture of distorted edge and corner-sharing MgPb4 tetrahedra. There are a spread of Mg–Pb bond distances ranging from 2.89–3.04 Å. Pb is bonded in a 9-coordinate geometry to nine Mg atoms.

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DOE OSTI2020

Materials Data on Fe3P2PbO14 by Materials Project

Fe3PbP2O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. Pb is bonded to six O atoms to form distorted PbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pb–O bond distances ranging from 2.06–2.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Fe, one Pb, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Fe, one Pb, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Pb3 by Materials Project

Pr5Pb3 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 6-coordinate geometry to six equivalent Pb atoms. All Pr–Pb bond lengths are 3.45 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.32–3.84 Å. Pb is bonded in a 9-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbPb2 by Materials Project

LiYbPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Li–Pb bond lengths are 3.26 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Yb–Pb bond lengths are 3.26 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YRh2Pb by Materials Project

YRh2Pb 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 Rh and six equivalent Pb atoms. All Y–Rh bond lengths are 2.93 Å. All Y–Pb bond lengths are 3.38 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Pb atoms. All Rh–Pb bond lengths are 2.93 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Y and eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5SbPb3 by Materials Project

La5Pb3Sb 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 five equivalent Pb and two equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing LaSb2Pb5 pentagonal bipyramids. There are a spread of La–Pb bond distances ranging from 3.42–3.82 Å. Both La–Sb bond lengths are 3.15 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 3.55 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. Sb is bonded to six equivalent La atoms to form face-sharing SbLa6 octahedra.

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Materials Data on Tb5CuPb3 by Materials Project

Tb5CuPb3 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 to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing TbCu2Pb5 pentagonal bipyramids. Both Tb–Cu bond lengths are 2.88 Å. There are a spread of Tb–Pb bond distances ranging from 3.17–3.57 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 3.30 Å. Cu is bonded to six equivalent Tb atoms to form face-sharing CuTb6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5AlPb3 by Materials Project

Zr5AlPb3 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 3.13 Å. In the second Zr site, Zr is bonded to two equivalent Al and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Pb5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.79 Å. There are a spread of Zr–Pb bond distances ranging from 3.04–3.18 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.73 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.84 Å. In the third 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 2.50–2.98 Å. In the fourth 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 2.54–2.95 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 2.55–2.92 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom.

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Materials Data on InHgPb2 by Materials Project

HgInPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgInPb2 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 2.93 Å. In is bonded in a linear geometry to two equivalent Pb atoms. Both In–Pb bond lengths are 2.81 Å. Pb is bonded in a linear geometry to one Hg and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5CuPb3 by Materials Project

Zr5CuPb3 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 3.11 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Pb5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.72 Å. There are a spread of Zr–Pb bond distances ranging from 3.00–3.18 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

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DOE OSTI2020

Materials Data on SnHgPb2 by Materials Project

HgPb2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgPb2Sn ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry to two equivalent Pb atoms. Both Hg–Pb bond lengths are 2.86 Å. Pb is bonded in a linear geometry to one Hg and one Sn atom. The Pb–Sn bond length is 2.72 Å. Sn is bonded in a linear geometry to two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir3Pb by Materials Project

Ir3Pb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Pb atoms to form IrIr8Pb4 cuboctahedra that share corners with twelve equivalent IrIr8Pb4 cuboctahedra, edges with eight equivalent PbIr12 cuboctahedra, edges with sixteen IrIr8Pb4 cuboctahedra, faces with four equivalent PbIr12 cuboctahedra, and faces with fourteen IrIr8Pb4 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.91 Å) Ir–Ir bond lengths. All Ir–Pb bond lengths are 2.84 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Pb atoms to form IrIr8Pb4 cuboctahedra that share corners with four equivalent IrIr8Pb4 cuboctahedra, corners with eight equivalent PbIr12 cuboctahedra, edges with twenty-four IrIr8Pb4 cuboctahedra, faces with six equivalent PbIr12 cuboctahedra, and faces with twelve IrIr8Pb4 cuboctahedra. All Ir–Pb bond lengths are 2.91 Å. Pb is bonded to twelve Ir atoms to form PbIr12 cuboctahedra that share corners with four equivalent PbIr12 cuboctahedra, corners with eight equivalent IrIr8Pb4 cuboctahedra, edges with eight equivalent PbIr12 cuboctahedra, edges with sixteen equivalent IrIr8Pb4 cuboctahedra, faces with four equivalent PbIr12 cuboctahedra, and faces with fourteen IrIr8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3H2Pb by Materials Project

Yb3PbH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Pb and four equivalent H atoms. Both Yb–Pb bond lengths are 3.48 Å. All Yb–H bond lengths are 2.25 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to four equivalent Pb and two equivalent H atoms. There are a spread of Yb–Pb bond distances ranging from 3.33–3.88 Å. Both Yb–H bond lengths are 2.24 Å. Pb is bonded in a 10-coordinate geometry to ten Yb atoms. H is bonded to four Yb atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5CuPb3 by Materials Project

Ho5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Ho–Cu bond lengths are 2.84 Å. There are a spread of Ho–Pb bond distances ranging from 3.16–3.61 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ho–Pb bond lengths are 3.27 Å. Cu is bonded to six equivalent Ho atoms to form face-sharing CuHo6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiPb by Materials Project

TmNiPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Pb atoms. There are a spread of Tm–Ni bond distances ranging from 2.97–3.17 Å. There are a spread of Tm–Pb bond distances ranging from 3.19–3.32 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Pb atoms. There are three shorter (2.66 Å) and one longer (2.90 Å) Ni–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ni atoms.

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