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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

“Production of High Specific Activity 155 Tb, 161 Tb and 203 Pb for Research and Clinical Applications: Effective Target Design, Target Material Recycling and Radioisotope Separation”

Radioisotopes are essential for the development and application of radiopharmaceuticals that target specific diseases, such as cancer, offering unique potential for precision medicine. The growing demand for theranostic radioisotopes underscores their critical role in personalized medicine, where they enhance diagnostic imaging, minimize patient radiation exposure, and improve targeted tissue uptake, particularly in receptor- and antigen-directed therapies. The theranostic pair terbium-155 (diagnostic) and terbium-161 (therapeutic) holds significant promise for advancing individualized, targeted, and dosimetry-driven radiotherapies. However, the United States currently lacks routine and reliable production of these isotopes. This project made significant progress toward addressing this supply issue by developing production and separation methods for terbium-155 and terbium-161 while also training the next generation of the nuclear and radiochemistry workforce. This grant also strengthened collaboration between scientists at the University of Washington, the University of Missouri and Brookhaven National Laboratory. The research effort focused on evaluating target preparation methods, optimizing irradiation parameters, and refining isolation processes. In addition, the project provided extensive hands-on training to graduate students and postdoctoral fellows, equipping them with expertise in radioisotope production technologies and fostering the growth of the nuclear science workforce.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

PPI DataHub Project Data Package: S. elongatus PCC 7942 Circadian Control Bioproduction Metabolomics (PB-DP5)

The purpose of this experiment was to evaluate how circadian clock regulation impacts carbon partitioning between storage, growth, and product synthesis in Synechococcus elongatus PCC 7942 in providing insights to strategies for enhanced bioproduction. Culture samples were collected at 0, 0.5, 1, 2, 4, 6, and 8 hours for extracellular sucrose analysis. Circadian metabolomics data was acquired using a Agilent single quadrupole gas chromatography-mass spectrometer and processed using Agilent Mass Hunter for targeted sucrose quantification. Metabolomic analysis of PCC 7942 light-dark cycle cultures transitioned to constant light revealed distinct temporal patterns in sucrose production. Processed metabolomic datasets are openly accessible from the PNNL DataHub project dataset download page and contain secondary processed GC-MS results files and supporting metadata materials linked to relevant source code information supporting data transparency and reuse.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

PPI DataHub Project Data Package: S. elongatus PCC 7942 Circadian Control Bioproduction Transcriptomics (PB-DP3)

The purpose of this experiment was to evaluate how circadian clock regulation impacts carbon partitioning between storage, growth, and product synthesis in Synechococcus elongatus PCC 7942 in providing insights to strategies for enhanced bioproduction. Sample data was acquired using a Illumina HiSeq sequencer system and processed for RNA sequencing (RNA-Seq) expression analysis. Transcriptomic differential expression analysis revealed coordinated circadian clock-driven adjustment of the cell cycle and rewiring of energy and carbon metabolism. Processed RNA-Seq datasets are openly accessible from the PNNL DataHub project dataset download page and contain secondary processed RNA-seq results files and supporting metadata materials linked to relevant source code information supporting data transparency and reuse.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

PPI DataHub Project Data Package: S. elongatus PCC 7942 Limited Proteolysis and Thermal Proteome Profiling Structural Proteomics (JM-PB-DP3)

The purpose of this experiment was to investigate structural alterations in proteins involved in central carbon metabolism and photosynthetic electron transfer pathways in Synechococcus elongatus PCC 7942. Sample data was obtained from S. elongatus cell lysates using three complementary mass spectrometry (MS) techniques using limited proteolysis (LiP-MS), thermal proteome profiling (TPP-MS), and redox enrichment (Redox-MS) in evaluating alterations solvent accessibility and structural stability caused by light perturbation at the molecular level. Experimentally processed sample data for LiP and TPP proteomic datasets were derived from the same cell culture stock, prepared simultaneously in parallel, and acquired by mass spectrometry. Processed datasets are openly accessible from the download button and contain secondary processed proteomic results files, computed outputs, and supporting metadata materials. Experimental samples processed for LiP-MS label-free quantification (LFQ) or TPP-MS tandem mass tag (TMT) 10-plex were acquired using a Q-Exactive HF-X mass spectrometer and processed/compiled using either MSGF+ (v2024.03.26) or ​​​​PlexedPiper for proteome evaluation. Additional software supporting downstream proteomic analysis include FragPipe (v.4.0), MSFragger (v.22.1), and an adapted Microbial Isolate LiP Analysis Workflow (located at Zenodo). Processed proteomic data downloads include a sample naming key, normalized quantification results files, and processed protein annotated abundance files.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Rapidly solidifying Pb-free Sn-Ag-Cu-Al or Sn-Cu-Al solder

A solder alloy includes Sn, optional Ag, Cu, and Al wherein the solder alloy composition together with the solder alloy superheat temperature and rapid cooling rate from the superheat temperature are controlled to provide a dispersion of fine hard Cu—Al intermetallic particles in an as-solidified solder alloy microstructure wherein the particles are retained even after multiple solder reflow cycles often used in modern electronic assembly procedures to provide a particle strengthening to the solder joint microstructure as well as exert a grain refining effect on the solder joint microstructure, providing a strong, impact- and thermal aging-resistant solder joint that has beneficial microstructural features and is substantially devoid of Ag3Sn blades.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Production of High Specific Activity 155 Tb, 161 Tb and 203 Pb for Research and Clinical Applications: Effective Target Design, Target Material Recycling and Radioisotope Separation (Final Technical Report)

The overall objectives of this project were (1) to develop methods for the production and separation of a diagnostic and therapeutic or “theranostic” pair of radioisotopes, terbium-155 ( 155 Tb) and terbium-161 ( 161 Tb) and (2) to train graduate students and postdoctoral fellows in technologies and methods used in radionuclide production. Radionuclides can be incorporated into drugs called radiopharmaceuticals that target a specific disease (e.g., cancer). The need for theranostic radionuclides is escalating with the clinical translation of radiopharmaceuticals due to their implementation in personalized medicine, which has demonstrated enhanced patient treatments. High purity and high specific activity radionuclides are critical for theranostic agent development, for example to maintain diagnostic image quality, to minimize radiation dose to the patient, and to increase uptake in the targeted tissue (e.g., tumor), especially in the case of receptor- and antigen-targeted agents. The 155 Tb (diagnostic) and 161 Tb (therapeutic) radioisotopes that were generated through this project are a theranostic pair with demonstrated potential for the development and translation into individualized, targeted, and dosimetry-driven radiotherapies. However, the development of such radiotherapies has been hindered by the lack of a routine and reliable supply of these isotopes in the United States. Methods for the production, separation, and supply of 155 Tb and 161 Tb were investigated and developed in this project. Further, the strong emphasis throughout the project on the training of graduate students and postdoctoral fellows has helped to ensure and enhance the nuclear science workforce through the training of the next generation of highly qualified scientists in nuclear and radiochemistry. This grant also continued a collaboration between scientists at the University of Washington (UW), the University of Missouri (MU) and Brookhaven National Laboratory (BNL). All three institutions were involved in the project, but to different degrees on the various tasks through which the overall objectives were met.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Measurement of Inclusive Charged-Current $\barν_μ$ Scattering on C, CH, Fe, and Pb at $\langle E_{\barν}\rangle \sim$ 6 GeV with MINERvA

We report MINERvA's first measurement of inclusive charged-current $\barν_μ$ cross sections on carbon, hydrocarbon, iron, and lead, and their ratios to the cross section on hydrocarbon, as functions of the antimuon transverse momentum, $p_{\mathrm{T}}$. Using a wide-band $\barν_μ$ beam with mean energy $\sim 6~\text{GeV}$, these measurements probe all interaction modes, including the transition from resonance production to deep-inelastic scattering. The total uncertainties are typically $5-10\%$ for the absolute cross sections and $2-5\%$ for the ratios. Comparisons with multiple neutrino interaction models reveal significant discrepancies in the $p_{\mathrm{T}}$ dependence, particularly for heavier nuclei. The disagreements are most pronounced at low $p_{\mathrm{T}}$ but extend across the full $p_{\mathrm{T}}$ range, indicating missing or mis-modelled nuclear effects.

Klustová, A. [Imperial Coll., London] (ORCID:00000↗
DOE OSTI2020

Materials Data on Cs5(KPb6)3 by Materials Project

Cs5(KPb6)3 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.92–4.40 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.61 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.44 Å. In the fourth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.02–4.50 Å. In the fifth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.46 Å. In the sixth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.42 Å. In the seventh Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.97–4.39 Å. In the eighth Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.97–4.42 Å. In the ninth Cs site, Cs is bonded in a 8-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.91–4.64 Å. In the tenth Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.93–4.40 Å. There are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine Pb atoms. There are a spread of K–Pb bond distances ranging from 3.76–4.25 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of K–Pb bond distances ranging from 3.58–4.03 Å. In the third K site, K is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.69–4.23 Å. In the fourth K site, K is bonded in a 1-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.71–4.20 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.73–4.14 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of K–Pb bond distances ranging from 3.58–3.98 Å. There are thirty-six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.46 Å. In the second Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.21 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to one Cs, three K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.28 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.20 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.20 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.29 Å. In the seventh Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.20 Å. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.36 Å. In the ninth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. There are two shorter (3.18 Å) and one longer (3.22 Å) Pb–Pb bond lengths. In the tenth Pb site, Pb is bonded in a 2-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.32 Å. In the eleventh Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Pb–Pb bond lengths. In the twelfth Pb site, Pb is bonded in a 3-coordinate geometry to two Cs, two K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.29 Å. In the thirteenth Pb site, Pb is bonded in a 3-coordinate geometry to two Cs, two K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.29 Å. In the fourteenth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, one K, and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.39 Å. In the fifteenth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.35 Å. In the sixteenth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Pb–Pb bond lengths. In the seventeenth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, two K, and four Pb atoms. There are one shorter (3.16 Å) and two longer (3.20 Å) Pb–Pb bond lengths. In the eighteenth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.18 Å. In the nineteenth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.22 Å. In the twentieth Pb site, Pb is bonded in a 8-coordinate geometry to one Cs, three K, and four Pb atoms. In the twenty-first Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, one K, and five Pb atoms. There are one shorter (3.19 Å) and one longer (3.40 Å) Pb–Pb bond lengths. In the twenty-second Pb site, Pb is bonded in a 2-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.32 Å. In the twenty-third Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, one K, and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.45 Å. In the twenty-fourth Pb site, Pb is bonded in a 7-coordinate geometry to two Cs, one K, and four Pb atoms. The Pb–Pb bond length is 3.13 Å. In the twenty-fifth Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.18 Å. In the twenty-sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Pb–Pb bond lengths. In the twenty-seventh Pb site, Pb is bonded in a 1-coordinate geometry to one Cs, two K, and five Pb atoms. The Pb–Pb bond length is 3.23 Å. In the twenty-eighth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. In the twenty-ninth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and five Pb atoms. The Pb–Pb bond length is 3.22 Å. In the thirtieth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.19 Å. In the thirty-first Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.15 Å. In the thirty-second Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. In the thirty-third Pb site, Pb is bonded in a 7-coordinate geometry to two Cs, one K, and four Pb atoms. The Pb–Pb bond length is 3.13 Å. In the thirty-fourth Pb site, Pb is bonded in a 1-coordinate geometry to one Cs, two K, and five Pb atoms. In the thirty-fifth Pb site, Pb is bonded in a 3-coordinate geometry to three Cs, one K, and four Pb atoms. In the thirty-sixth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, two K, and four Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3O5 by Materials Project

Pb3O5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twenty-four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.78 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 79–88°. There are a spread of Pb–O bond distances ranging from 2.34–2.81 Å. In the fifth Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.80 Å. In the sixth Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.67 Å. In the seventh Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the eighth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 Å. In the ninth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 78–87°. There are a spread of Pb–O bond distances ranging from 2.35–2.80 Å. In the tenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. In the eleventh Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 79–88°. There are a spread of Pb–O bond distances ranging from 2.34–2.82 Å. In the twelfth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the thirteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.23 Å. In the fourteenth Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.82 Å. In the fifteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the sixteenth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 78–87°. There are a spread of Pb–O bond distances ranging from 2.34–2.79 Å. In the seventeenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the eighteenth Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.08 Å. In the nineteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are two shorter (2.18 Å) and four longer (2.23 Å) Pb–O bond lengths. In the twentieth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are two shorter (2.18 Å) and four longer (2.22 Å) Pb–O bond lengths. In the twenty-first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.66 Å. In the twenty-second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the twenty-third Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the twenty-fourth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.23 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the seventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to four Pb+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the thirty-second O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Pb4 by Materials Project

Y5Pb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y sites. In the first Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.49–3.68 Å. In the second Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the third Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the fourth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.82 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the sixth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the seventh Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.50–3.69 Å. In the eighth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.44–3.64 Å. In the ninth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the tenth Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.49–3.69 Å. In the eleventh Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the twelfth Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.50–3.69 Å. In the thirteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.82 Å. In the fourteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.44–3.64 Å. In the fifteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the sixteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the seventeenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the eighteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the nineteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the twentieth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.65 Å. There are sixteen inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.31 Å. In the second Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.32 Å. In the fourth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the fifth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the sixth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the seventh Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.31 Å. In the eighth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the ninth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the tenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the eleventh Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.32 Å. In the twelfth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the thirteenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the fourteenth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the fifteenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the sixteenth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5(CO4)3 by Materials Project

Pb5(CO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Pb5(CO4)3 sheets oriented in the (0, 0, 1) direction. there are fifteen inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.32 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.99 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.31 Å) Pb–O bond lengths. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.80 Å. In the fifth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.81 Å. In the sixth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.81 Å. In the seventh Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. In the eighth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.85 Å. In the ninth Pb+2.40+ site, Pb+2.40+ is bonded in a distorted hexagonal pyramidal geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.79 Å. In the tenth Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.73 Å. In the eleventh Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.76 Å. In the twelfth Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.76 Å. In the thirteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.87 Å. In the fourteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.86 Å. In the fifteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.86 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.40+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-third O2- site, O2- is bonded in a tetrahedral geometry to four Pb+2.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Sb23(PbS4)12 by Materials Project

Ag5Sb23(PbS4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.74 Å. In the second Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.79 Å. In the third Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.77 Å. In the fourth Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.75 Å. In the fifth Ag site, Ag is bonded to six S atoms to form AgS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ag–S bond distances ranging from 2.67–2.98 Å. There are twelve inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.77–3.10 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.10 Å. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.05 Å. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.15 Å. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.24 Å. In the sixth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.15 Å. In the seventh Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.12 Å. In the eighth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.13 Å. In the ninth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Pb–S bond distances ranging from 2.88–3.13 Å. In the tenth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Pb–S bond distances ranging from 2.89–3.09 Å. In the eleventh Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one AgS6 octahedra, and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Pb–S bond distances ranging from 2.85–3.06 Å. In the twelfth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Pb–S bond distances ranging from 2.87–3.13 Å. There are twenty-three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the second Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.59 Å. In the third Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.57 Å) Sb–S bond lengths. In the fourth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.46 Å) and two longer (2.56 Å) Sb–S bond lengths. In the fifth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.53–2.87 Å. In the sixth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.94 Å. In the seventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.55–2.87 Å. In the eighth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.96 Å. In the ninth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.96 Å. In the tenth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.94 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.93 Å. In the twelfth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.97 Å. In the thirteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.57 Å. In the fourteenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Sb–S bond lengths. In the fifteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the sixteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.57 Å. In the seventeenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.54 Å. In the eighteenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. In the nineteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.49 Å) and one longer (2.54 Å) Sb–S bond lengths. In the twentieth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. In the twenty-first Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Sb–S bond distances ranging from 2.70–2.89 Å. In the twenty-second Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Sb–S bond distances ranging from 2.69–2.94 Å. In the twenty-third Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Sb–S bond distances ranging from 2.68–2.94 Å. There are forty-eight inequivalent S sites. In the first S site, S is bonded in a rectangular see-saw-like geometry to one Pb and three Sb atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, one Pb, and two Sb atoms. In the third S site, S is bonded in a distorted rectangular see-saw-like geometry to one Pb and three Sb atoms. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Pb and three Sb atoms. In the fifth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the sixth S site, S is bonded to two Pb and two Sb atoms to form distorted corner-sharing SSb2Pb2 tetrahedra. In the seventh S site, S is bonded to two Pb and two Sb atoms to form distorted corner-sharing SSb2Pb2 tetrahedra. In the eighth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the ninth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the tenth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the eleventh S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the twelfth S site, S is bonded in a 4-coordinate geometry to one Ag, two Pb, and one Sb atom. In the thirteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the fourteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the fifteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the sixteenth S site, S is bonded in a 5-coordinate geometry to two Ag, two Pb, and one Sb atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the nineteenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twentieth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-first S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-second S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-third S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-fourth S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-fifth S site, S is bonded in a distorted see-saw-like geometry to one Ag, two Pb, and one Sb atom. In the twenty-sixth S site, S is bonded in a distorted see-saw-like geometry to two Pb and two Sb atoms. In the twenty-seventh S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-eighth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-ninth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, two Pb, and one Sb atom. In the thirtieth S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-second S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-third S site, S is bonded in a distorted L-shaped geometry to one Pb and two Sb atoms. In the thirty-fourth S site, S is bonded in a 2-coordinate geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a 2-coordinate geometry to one Pb and two Sb atoms. In the thirty-sixth S site, S is bonded in a distorted L-shaped geometry to one Pb and two Sb atoms. In the thirty-seventh S site, S is bonded in a 3-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the thirty-eighth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the thirty-ninth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, one Pb, and two Sb atoms. In the fortieth S site, S is bonded in a 4-coordi

36 MATERIALS SCIENCE↗