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At least 1,135 records · Page 63
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DOE OSTI2020

Materials Data on BiPb by Materials Project

Bi(Pb) is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pb is bonded to six equivalent Pb and six equivalent Bi atoms to form PbBi6Pb6 cuboctahedra that share corners with eighteen equivalent PbBi6Pb6 cuboctahedra, edges with six equivalent PbBi6Pb6 cuboctahedra, edges with twelve equivalent BiBi6Pb6 cuboctahedra, faces with eight equivalent PbBi6Pb6 cuboctahedra, and faces with twelve equivalent BiBi6Pb6 cuboctahedra. All Pb–Pb bond lengths are 3.52 Å. All Pb–Bi bond lengths are 3.61 Å. Bi is bonded to six equivalent Pb and six equivalent Bi atoms to form BiBi6Pb6 cuboctahedra that share corners with eighteen equivalent BiBi6Pb6 cuboctahedra, edges with six equivalent BiBi6Pb6 cuboctahedra, edges with twelve equivalent PbBi6Pb6 cuboctahedra, faces with eight equivalent BiBi6Pb6 cuboctahedra, and faces with twelve equivalent PbBi6Pb6 cuboctahedra. All Bi–Bi bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeRhPb by Materials Project

CeRhPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Rh and six equivalent Pb atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Ce–Rh bond lengths. There are two shorter (3.26 Å) and four longer (3.42 Å) Ce–Pb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.84 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Pb atoms. All Rh–Pb bond lengths are 2.89 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPb7(ClO4)2 by Materials Project

(PbO)4Pb3Si(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Pb3Si(O2Cl)2 sheets oriented in the (0, 1, 0) direction and two PbO sheets oriented in the (0, 1, 0) direction. In each Pb3Si(O2Cl)2 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.51 Å. There are two shorter (3.09 Å) and two longer (3.13 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded to four equivalent O2- atoms to form distorted PbO4 trigonal pyramids that share corners with four equivalent SiClO4 square pyramids. All Pb–O bond lengths are 2.51 Å. Si4+ is bonded to four equivalent O2- and one Cl1- atom to form distorted SiClO4 square pyramids that share corners with four equivalent PbO4 trigonal pyramids. All Si–O bond lengths are 1.74 Å. The Si–Cl bond length is 2.56 Å. O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Pb2+ and one Si4+ atom. In each PbO sheet, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3S by Materials Project

(Pb)3S is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydrogen sulfide molecule and one Pb framework. In the Pb framework, Pb is bonded in a 8-coordinate geometry to eight equivalent Pb atoms. All Pb–Pb bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb2 by Materials Project

MgPb2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.05–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five equivalent Mg atoms. In the second Pb site, Pb is bonded to four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing PbMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPdPb by Materials Project

YbPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.11 Å) and one longer (3.17 Å) Yb–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.43 Å) Yb–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.91 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.87 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Yb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd6Pb by Materials Project

Pd6PbAs crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to ten Pd, one Pb, and three equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.72–3.19 Å. The Pd–Pb bond length is 2.94 Å. All Pd–As bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to seven Pd, three equivalent Pb, and one As atom. There are three shorter (2.69 Å) and one longer (2.84 Å) Pd–Pd bond lengths. All Pd–Pb bond lengths are 2.86 Å. The Pd–As bond length is 2.56 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Pb atoms. All Pd–Pb bond lengths are 3.14 Å. Pb is bonded in a 8-coordinate geometry to fourteen Pd atoms. As is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPdPb by Materials Project

ErPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.07 Å) and one longer (3.14 Å) Er–Pd bond lengths. There are two shorter (3.25 Å) and four longer (3.37 Å) Er–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.91 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.84 Å. Pb is bonded in a distorted q6 geometry to six equivalent Er and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyPdPb by Materials Project

DyPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.09 Å) and one longer (3.15 Å) Dy–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.39 Å) Dy–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.85 Å. Pb is bonded in a distorted q6 geometry to six equivalent Dy and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Si3(PbO8)2 by Materials Project

Al3Si3(PbO8)2 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. Pb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pb atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Pb atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al, one Pb, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2H2Pb4ClO10F by Materials Project

Cr2Pb4H2O10ClF crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to seven O2-, one Cl1-, and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.48–3.24 Å. The Pb–Cl bond length is 3.09 Å. The Pb–F bond length is 2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.95 Å. The Pb–F bond length is 2.51 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.44–2.94 Å. The Pb–F bond length is 2.53 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPdPb by Materials Project

LaPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.19 Å) and one longer (3.25 Å) La–Pd bond lengths. There are two shorter (3.40 Å) and four longer (3.54 Å) La–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Pb atoms. All Pd–Pb bond lengths are 3.01 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.91 Å. Pb is bonded in a 10-coordinate geometry to six equivalent La and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPb2 by Materials Project

CrPb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrPb2 sheets oriented in the (1, 0, 0) direction. Cr is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Cr–Pb bond distances ranging from 3.08–3.23 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Cr atoms to form a mixture of distorted corner and edge-sharing PbCr4 tetrahedra. In the second Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPb2 by Materials Project

PrPb2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.36–3.70 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPdPb by Materials Project

PrPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.17 Å) and one longer (3.24 Å) Pr–Pd bond lengths. There are two shorter (3.36 Å) and four longer (3.52 Å) Pr–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.90 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuPb2 by Materials Project

PuPb2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Pu–Pb bond distances ranging from 3.37–3.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pu atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to six equivalent Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5(PbO11)2 by Materials Project

U5(PbO11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three UO6 octahedra, edges with two UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of U–O bond distances ranging from 1.87–2.47 Å. In the second U site, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of U–O bond distances ranging from 1.89–2.25 Å. In the third U site, U is bonded to six O atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of U–O bond distances ranging from 1.99–2.14 Å. Pb is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.08–2.39 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the second O site, O is bonded in a trigonal planar geometry to three U atoms. In the third O site, O is bonded in a distorted linear geometry to two U atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Pb atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one Pb atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a single-bond geometry to one Pb atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Pb atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgPb by Materials Project

Li2MgPb 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 in a 4-coordinate geometry to four equivalent Li, four equivalent Mg, and six equivalent Pb atoms. All Li–Li bond lengths are 2.99 Å. All Li–Mg bond lengths are 2.99 Å. All Li–Pb bond lengths are 3.45 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Pb atoms to form distorted edge-sharing LiLi4Pb4 tetrahedra. All Li–Pb bond lengths are 2.99 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Mg–Pb bond lengths are 2.99 Å. Pb is bonded in a body-centered cubic geometry to ten Li and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗