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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Temporal relationships among lunar crustal rocks

Temporal relationships among the three most common suites of lunar crustal rocks have been investigated by obtaining new high precision ages on Felsic/Alkali-suite Quartz monzodiorite Clast B from breccia 15405 and Magnesian-suite norite 78235/6/8/55/56 and comparing them to previously dated ferroan anorthosite sample 60025. The weighted average age of 4337.19 ± 0.49 Ma of 15405 Clast B is defined by zircon U-Pb and Pb-Pb ages as well as mineral isochron Sm-Nd and Nd-Nd ages. It is identical to the weighted average age for Apollo 17 norite 78235/6/8/55/56 of 4334.1 ± 3.5 Ma which is defined by Pb-Pb ages measured on baddeleyites in this investigation and less precise Pb-Pb and Sm-Nd ages reported in the literature. Both ages are ∼ 25 Ma younger than the weighted average of Sm-Nd and Pb-Pb ages reported in the literature on ferroan anorthosite 60025 of 4359.3 ± 2.3 Ma. The fact that ages of all three samples are defined by multiple U-Pb, Pb-Pb, Sm-Nd, and 142 Nd- 143 Nd chronometers provide confidence that they record the igneous crystallization history of the samples and do not represent disturbances or mixing lines with no temporal significance. Here, the extent to which these three ages represent broader scale magmatism is difficult to evaluate. Nevertheless, the age defined for 15405 Clast B, 78235/6/8/55/56, and 60025 are contemporaneous with the peak of ages observed in detrital zircons from the Apollo 12, 14, 15, and 17 landing sites (4340 ± 20 Ma), a Mg-suite Sm-Nd whole rock isochron defined by samples from Apollo 14, 15, 16, and 17 landing sites (4348 ± 25 Ma), and a Ferroan Anorthosite-suite Sm-Nd whole rock isochron defined by samples from the Apollo 15 and 16 landing sites (4354 ± 29 Ma). This implies that Ferroan Anorthosite-suite magmatism is temporally distinct and earlier than magmatism associated with the Mg-suite and the Felsic/Alkali-suite, as predicted by the lunar magma ocean model of lunar differentiation. The short 35 ± 10 Ma interval between primary ferroan anorthosite magmatism and secondary magmatism suggests that the lunar crust formed over a limited period of time. Although heat from decay of long-lived isotopes, large impacts, tidal heating associated with interactions between the Earth and Moon, and density driven overturn of the magma ocean have all been invoked to explain production of ancient secondary crustal magmatism, only tidal heating and cumulate overturn are consistent with the apparent short duration of secondary crustal magmatism and the great depth of crystallization implied for some Mg-suite samples. The initial ε 143 Nd values derived from the 15405 Clast B and 78238 Mg-suite norite isochrons, as well as a Mg-suite whole rock isochron are −0.23 ± 0.11, −0.27 ± 0.74, and −0.25 ± 0.09, respectively. They are identical within uncertainty indicating that Mg-suite and Felsic/Alkali-suite magmas were derived from materials that had the same time averaged Sm/Nd ratios since the formation of the solar system. This, combined with the contemporaneous nature of 15405 Clast B and 78235/6/8/55/56 Mg-suite norite, is consistent with evolution of both samples, and likely both magma suites, from a common source through closed system fractional crystallization or partial melting processes.

Chronology↗
DOE OSTI2021

Plumbojarosite Remediation of Soil Affects Lead Speciation and Elemental Interactions in Soil and in Mice Tissues

Lead (Pb) contamination of soils is of global concern due to the devastating impacts of Pb exposure in children. Because early-life exposure to Pb has long-lasting health effects, reducing exposure in children is a critical public health goal that has intensified research on the conversion of soil Pb to low bioavailability phases. Recently, plumbojarosite (PLJ) conversion of highly available soil Pb was found to decrease Pb relative bioavailability (RBA <10%). However, there is sparse information concerning interactions between Pb and other elements when contaminated soil, pre- and post-remediation, is ingested and moves through the gastrointestinal tract (GIT). Addressing this may inform drivers of effective chemical remediation strategies. In this study, we utilize bulk and micro-focused Pb X-ray absorption spectroscopy to probe elemental interactions and Pb speciation in mouse diet, cecum, and feces samples following ingestion of contaminated soils pre- and post-PLJ treatment. RBA of treated soils was less than 1% with PLJ phases transiting the GIT with little absorption. In contrast, Pb associated with organics was predominantly found in the cecum. These results are consistent with transit of insoluble PLJ to feces following ingestion. The expanded understanding of Pb interactions during GIT transit complements our knowledge of elemental interactions with Pb that occur at higher levels of biological organization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Ba(MgPb)2 by Materials Project

Ba(MgPb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eight Mg and eight Pb atoms. There are four shorter (3.82 Å) and four longer (4.03 Å) Ba–Mg bond lengths. There are four shorter (3.85 Å) and four longer (3.97 Å) Ba–Pb bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to four equivalent Ba and five Pb atoms. There are one shorter (2.86 Å) and four longer (3.03 Å) Mg–Pb bond lengths. In the second Mg site, Mg is bonded to four equivalent Ba and four equivalent Pb atoms to form MgBa4Pb4 tetrahedra that share corners with twelve equivalent PbBa4Mg4 tetrahedra, edges with two equivalent PbBa4Mg4 tetrahedra, edges with four equivalent MgBa4Pb4 tetrahedra, and faces with four equivalent MgBa4Pb4 tetrahedra. All Mg–Pb bond lengths are 3.02 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to four equivalent Ba and five Mg atoms. In the second Pb site, Pb is bonded to four equivalent Ba and four equivalent Mg atoms to form distorted PbBa4Mg4 tetrahedra that share corners with twelve equivalent MgBa4Pb4 tetrahedra, edges with two equivalent MgBa4Pb4 tetrahedra, edges with four equivalent PbBa4Mg4 tetrahedra, and faces with four equivalent PbBa4Mg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd2Pb by Materials Project

Pd2PbBi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two Pd, four Pb, and three equivalent Bi atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Pd–Pd bond lengths. There are two shorter (2.94 Å) and two longer (2.96 Å) Pd–Pb bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.97–3.04 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. The Pd–Pd bond length is 3.00 Å. There are two shorter (2.90 Å) and one longer (3.14 Å) Pd–Pb bond lengths. There are two shorter (2.92 Å) and two longer (3.01 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. There are a spread of Pd–Pb bond distances ranging from 2.94–3.33 Å. There are two shorter (2.91 Å) and two longer (3.00 Å) Pd–Bi bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. Bi is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd3Pb2 by Materials Project

Pd3Pb2Te2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Pd, four Pb, and two equivalent Te atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are two shorter (2.96 Å) and two longer (3.15 Å) Pd–Pb bond lengths. Both Pd–Te bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Pd, four Pb, and two equivalent Te atoms. There are a spread of Pd–Pb bond distances ranging from 3.03–3.45 Å. Both Pd–Te bond lengths are 2.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Pd and four equivalent Te atoms. All Pb–Te bond lengths are 3.57 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six Pd atoms. Te is bonded in a 6-coordinate geometry to three Pd and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pb4Au by Materials Project

Rb3AuPb4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Rb, two equivalent Au, and eight Pb atoms. Both Rb–Rb bond lengths are 4.08 Å. Both Rb–Au bond lengths are 3.85 Å. There are a spread of Rb–Pb bond distances ranging from 3.72–4.27 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to one Rb and three Pb atoms. There are one shorter (3.63 Å) and two longer (3.77 Å) Rb–Pb bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Rb and four Pb atoms. There are two shorter (2.91 Å) and two longer (2.93 Å) Au–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Rb and one Au atom. In the second Pb site, Pb is bonded in a 2-coordinate geometry to three Rb and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21In8Pb7 by Materials Project

Sr21In8Pb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Pb atoms. All Sr–In bond lengths are 3.59 Å. All Sr–Pb bond lengths are 3.53 Å. In the second Sr site, Sr is bonded to two equivalent In and three Pb atoms to form distorted SrIn2Pb3 trigonal bipyramids that share corners with two equivalent SrPb6 octahedra, corners with five equivalent SrIn2Pb3 trigonal bipyramids, edges with two equivalent SrIn2Pb3 trigonal bipyramids, and faces with four equivalent SrIn2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Both Sr–In bond lengths are 3.43 Å. There are two shorter (3.62 Å) and one longer (3.98 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to six equivalent Pb atoms to form corner-sharing SrPb6 octahedra. All Sr–Pb bond lengths are 3.76 Å. In is bonded in a 9-coordinate geometry to six Sr and three equivalent In atoms. All In–In bond lengths are 3.05 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Sr atoms. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pb3 by Materials Project

Sr2Pb3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to ten Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.44–3.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Sr and three Pb atoms. There are one shorter (3.07 Å) and two longer (3.31 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to eight equivalent Sr and four equivalent Pb atoms to form a mixture of face and corner-sharing PbSr8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6(Pb2O5)5 by Materials Project

Nb6(Pb2O5)5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–75°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Pb–O bond distances ranging from 2.43–2.64 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Pb–O bond distances ranging from 2.21–2.27 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.86 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.15 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.09 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.14 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.17 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.23 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pb14Cl4O17 by Materials Project

Pb14As2O17Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.30 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.37–3.69 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.41 Å. There are a spread of Pb–Cl bond distances ranging from 3.17–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 3.36–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.90 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.03 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Pb2+ and one As5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Pb17O24 by Materials Project

Ba7Pb17O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.08 Å. There are eleven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.24 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.21 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.24 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.15 Å) and two longer (2.21 Å) Pb–O bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.17 Å) and two longer (2.23 Å) Pb–O bond lengths. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ba2+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPb3 by Materials Project

ZnPb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a distorted square co-planar geometry to twelve Pb atoms. There are four shorter (3.35 Å) and eight longer (3.47 Å) Zn–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Zn and eight Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbZn4Pb8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.47 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to four equivalent Zn and eight equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbZn4Pb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RePb3 by Materials Project

RePb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to fourteen Pb atoms. There are eight shorter (3.19 Å) and six longer (3.68 Å) Re–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.19 Å. In the second Pb site, Pb is bonded in a distorted body-centered cubic geometry to six equivalent Re and eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsPb3 by Materials Project

OsPb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Os–Pb bond lengths are 3.17 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four equivalent Os and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.17 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. All Pb–O bond lengths are 2.21 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.24 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. All Bi–O bond lengths are 2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Pb3 by Materials Project

Ca5Pb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.39–3.41 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.26–3.66 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.27–3.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPb3 by Materials Project

LiPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Pb atoms to form LiPb12 cuboctahedra that share corners with four equivalent LiPb12 cuboctahedra, edges with eight equivalent LiPb12 cuboctahedra, edges with sixteen equivalent PbLi4Pb8 cuboctahedra, faces with four equivalent LiPb12 cuboctahedra, and faces with eight equivalent PbLi4Pb8 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.44 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Li and eight Pb atoms to form distorted PbLi4Pb8 cuboctahedra that share corners with twelve equivalent PbLi4Pb8 cuboctahedra, edges with eight equivalent LiPb12 cuboctahedra, edges with eight equivalent PbLi4Pb8 cuboctahedra, faces with four equivalent LiPb12 cuboctahedra, and faces with ten equivalent PbLi4Pb8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.44 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Rh6Pb19 by Materials Project

Yb4Rh6Pb19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Yb–Pb bond distances ranging from 3.33–3.62 Å. Rh is bonded in a 7-coordinate geometry to one Rh and six Pb atoms. The Rh–Rh bond length is 2.80 Å. There are a spread of Rh–Pb bond distances ranging from 2.72–2.89 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Yb and two equivalent Rh atoms. In the second Pb site, Pb is bonded in a tetrahedral geometry to four equivalent Yb atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Yb and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗