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All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

NASA-DoD Lead-Free Electronics Project. DRAFT Joint Test Report

The use of conventional tin-lead (SnPb) in circuit board manufacturing is under ever-increasing political scrutiny due to increasing regulations concerning lead. The "Restriction of Hazardous Substances" (RoHS) directive enacted by the European Union (EU) and a pact between the United States National Electronics Manufacturing Initiative (NEMI), Europe's Soldertec at Tin Technology Ltd. and the Japan Electronics and Information Technology Industries Association (JEITA) are just two examples where worldwide legislative actions and partnerships/agreements are affecting the electronics industry. As a result, many global commercial-grade electronic component suppliers are initiating efforts to transition to lead-free (Pb-free) in order to retain their worldwide market. Pb-free components are likely to find their way into the inventory of aerospace or military assembly processes under current government acquisition reform initiatives. Inventories "contaminated" by Pb-free will result in increased risks associated with the manufacturing, product reliability, and subsequent repair of aerospace and military electronic systems. Although electronics for military and aerospace applications are not included in the RoHS legislation, engineers are beginning to find that the commercial industry's move towards RoHS compliance has affected their supply chain and changed their parts. Most parts suppliers plan to phase out their non-compliant, leaded production and many have already done so. As a result, the ability to find leaded components is getting harder and harder. Some buyers are now attempting to acquire the remaining SnPb inventory, if it's not already obsolete. Original Equipment Manufacturers (OEMs), depots, and support contractors have to be prepared to deal with an electronics supply chain that increasingly provides more and more parts with Pb-free finishes-some labeled no differently than their Pb counterparts-while at the same time providing the traditional Pb parts. The longer the transition period, the greater the likelihood of Pb-free parts inadvertently being mixed with Pb parts and ending up on what are supposed to be Pb systems. As a result, OEMs, depots, and support contractors need to take action now to either abate the influx of Pb-free parts, or accept it and deal with the likely interim consequences of reduced reliability due to a wide variety of matters, such as Pb contamination, high temperature incompatibility, and tin whiskering. Allowance of Pb-free components produces one of the greatest risks to the reliability of a weapon system. This is due to new and poorly understood failure mechanisms, as well as unknown long-term reliability. If the decision is made to consciously allow Pb-free solder and component finishes into SnPb electronics, additional effort (and cost) will be required to make the significant number of changes to drawings and task order procedures. This project is a follow-on effort to the Joint Council on Aging Aircraft/Joint Group on Pollution Prevention (JCAA/JG-PP) Pb-free Solder Project which was the first group to test the reliability of Pb-free solder joints against the requirements of the aerospace and military community.

Kessel, Kurt↗
NASA NTRS2015

Detection of Operator Performance Breakdown as an Automation Triggering Mechanism

Performance breakdown (PB) has been anecdotally described as a state where the human operator "loses control of context" and "cannot maintain required task performance." Preventing such a decline in performance is critical to assure the safety and reliability of human-integrated systems, and therefore PB could be useful as a point at which automation can be applied to support human performance. However, PB has never been scientifically defined or empirically demonstrated. Moreover, there is no validated objective way of detecting such a state or the transition to that state. The purpose of this work is: 1) to empirically demonstrate a PB state, and 2) to develop an objective way of detecting such a state. This paper defines PB and proposes an objective method for its detection. A human-in-the-loop study was conducted: 1) to demonstrate PB by increasing workload until the subject reported being in a state of PB, and 2) to identify possible parameters of a detection method for objectively identifying the subjectively-reported PB point, and 3) to determine if the parameters are idiosyncratic to an individual/context or are more generally applicable. In the experiment, fifteen participants were asked to manage three concurrent tasks (one primary and two secondary) for 18 minutes. The difficulty of the primary task was manipulated over time to induce PB while the difficulty of the secondary tasks remained static. The participants' task performance data was collected. Three hypotheses were constructed: 1) increasing workload will induce subjectively-identified PB, 2) there exists criteria that identifies the threshold parameters that best matches the subjectively-identified PB point, and 3) the criteria for choosing the threshold parameters is consistent across individuals. The results show that increasing workload can induce subjectively-identified PB, although it might not be generalizable-only 12 out of 15 participants declared PB. The PB detection method based on signal detection analysis was applied to the performance data and the results showed that PB can be identified using the method, particularly when the values of the parameters for the detection method were calibrated individually.

multi-task environment↗
DOE OSTI2020

Materials Data on Pb13(Cl3O5)2 by Materials Project

Pb13(O5Cl3)2 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 two O2- and two Cl1- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) Pb–O bond lengths. There are one shorter (2.82 Å) and one longer (3.26 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.95–3.50 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.32 Å. There are a spread of Pb–Cl bond distances ranging from 3.25–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.85 Å. There are one shorter (3.34 Å) and one longer (3.50 Å) Pb–Cl bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.42 Å. There are one shorter (3.50 Å) and one longer (3.57 Å) Pb–Cl bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.54 Å. There are a spread of Pb–Cl bond distances ranging from 3.45–3.57 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.26 Å. There are two shorter (2.99 Å) and two longer (3.45 Å) Pb–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. 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 to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3O4 by Materials Project

Pb3O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Pb–O bond distances ranging from 2.39–2.91 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Pb–O bond distances ranging from 2.40–2.89 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.27 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of distorted edge and corner-sharing OPb4 trigonal pyramids. In the second O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of distorted edge and corner-sharing OPb4 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Pb+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Pb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Pb14O39 by Materials Project

Nb10Pb14O39 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one PbO5 trigonal bipyramid, and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and a cornercorner with one PbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.87–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.19 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.42 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.38 Å. In the seventh Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. In the eighth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.83–2.08 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the tenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one PbO5 trigonal bipyramid and corners with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.84–1.93 Å. There are fourteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.31 Å. In the second 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 2.30–2.90 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 2.36–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.56 Å. In the fifth 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 2.37–3.17 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 2.36–3.15 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 2.25–2.87 Å. In the eighth 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 2.30–3.07 Å. In the ninth 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 2.37–2.78 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.93 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.97 Å. In the twelfth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share a cornercorner with one NbO4 tetrahedra, corners with two NbO5 trigonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.34–2.81 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.16–2.42 Å. In the fourteenth 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 2.28–3.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Nb5+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom. In the twenty-eighth O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share a cornercorner with one ONb3Pb trigonal pyramid and an edgeedge with one OPb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Nb5+ and one Pb2+ atom to form distorted corner-sharing ONb3Pb trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Pb2+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Si3Pb10(ClO12)2 by Materials Project

Cr3Pb10Si3(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 1.66–1.69 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.69 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.14 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.77 Å. Both Pb–Cl bond lengths are 3.14 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.07 Å. Both Pb–Cl bond lengths are 3.20 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.25–3.12 Å. Both Pb–Cl bond lengths are 3.22 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.88 Å. Both Pb–Cl bond lengths are 3.28 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.79 Å. Both Pb–Cl bond lengths are 3.23 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. Both Pb–Cl bond lengths are 3.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted 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 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPb7Br3O7 by Materials Project

BPb7O7Br3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.94 Å. There are a spread of Pb–Br bond distances ranging from 2.97–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.71 Å. There are a spread of Pb–Br bond distances ranging from 3.53–3.57 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.46 Å. There are a spread of Pb–Br bond distances ranging from 3.63–3.77 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.59 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.55 Å. There are a spread of Pb–Br bond distances ranging from 3.23–3.73 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.38 Å. There are one shorter (3.47 Å) and one longer (3.53 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. There are one shorter (3.27 Å) and one longer (3.86 Å) Pb–Br bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. 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 distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ 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 P2/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 eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Pb–O bond lengths are 2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are four shorter (2.21 Å) and two longer (2.22 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are two shorter (2.20 Å) and four longer (2.22 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are four shorter (2.19 Å) and two longer (2.21 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Pb, and one Bi atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGe4(PbO4)3 by Materials Project

NaGe4(PbO4)3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.73 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent PbO5 square pyramids and corners with six GeO4 tetrahedra. There are four shorter (2.32 Å) and two longer (3.01 Å) Na–O bond lengths. There are two inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.73 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five GeO4 tetrahedra, and an edgeedge with one GeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Pb–O bond distances ranging from 2.28–2.64 Å. There are three inequivalent Ge+3.75+ sites. In the first Ge+3.75+ site, Ge+3.75+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent PbO5 square pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge+3.75+ site, Ge+3.75+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, and an edgeedge with one PbO5 square pyramid. There are a spread of Ge–O bond distances ranging from 1.89–1.97 Å. In the third Ge+3.75+ site, Ge+3.75+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one GeO6 octahedra, a cornercorner with one PbO5 square pyramid, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–80°. There is one shorter (1.74 Å) and three longer (1.79 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb+2.67+ and two Ge+3.75+ atoms. In the second O2- site, O2- is bonded to one Na1+, two Pb+2.67+, and one Ge+3.75+ atom to form distorted ONaGePb2 trigonal pyramids that share corners with four ONaGePb2 trigonal pyramids and edges with three ONa2GePb trigonal pyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.67+ and one Ge+3.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+2.67+ and two Ge+3.75+ atoms. In the fifth O2- site, O2- is bonded to two Na1+, one Pb+2.67+, and one Ge+3.75+ atom to form a mixture of distorted corner and edge-sharing ONa2GePb trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb+2.67+, and one Ge+3.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb+2.67+ and two equivalent Ge+3.75+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaPb by Materials Project

LiCaPb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Pb atoms. All Li–Ca bond lengths are 3.25 Å. There are three shorter (2.92 Å) and one longer (3.34 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six equivalent Ca and three equivalent Pb atoms. All Li–Ca bond lengths are 3.41 Å. All Li–Pb bond lengths are 2.88 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Li, two Ca, and six Pb atoms. There are one shorter (3.65 Å) and one longer (3.67 Å) Ca–Ca bond lengths. There are three shorter (3.41 Å) and three longer (3.48 Å) Ca–Pb bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Ca and six equivalent Pb atoms. All Ca–Pb bond lengths are 3.35 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Li and six Ca atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to five Li and six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPb2 by Materials Project

KPb2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve Pb atoms. There are nine shorter (3.96 Å) and three longer (4.00 Å) K–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent K and six equivalent Pb atoms to form a mixture of face, edge, and corner-sharing PbK6Pb6 cuboctahedra. All Pb–Pb bond lengths are 3.39 Å. In the second Pb site, Pb is bonded to six equivalent K and six Pb atoms to form a mixture of face, edge, and corner-sharing PbK6Pb6 cuboctahedra. There are two shorter (3.35 Å) and two longer (3.40 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbPb by Materials Project

LiYbPb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Yb and four Pb atoms. All Li–Yb bond lengths are 3.23 Å. There are three shorter (2.90 Å) and one longer (3.32 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six equivalent Yb and three equivalent Pb atoms. All Li–Yb bond lengths are 3.39 Å. All Li–Pb bond lengths are 2.86 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Li and six Pb atoms. There are three shorter (3.39 Å) and three longer (3.46 Å) Yb–Pb bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Yb–Pb bond lengths are 3.32 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Li and six Yb atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to five Li and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPb3 by Materials Project

BaPb3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are three shorter (3.72 Å) and nine longer (3.73 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.77 Å) Ba–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Ba and six Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.25–3.53 Å. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four Ba and four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3O4 by Materials Project

Pb3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.72 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.91 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.25 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Pb+2.67+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Pb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Pb3 by Materials Project

Li8Pb3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li8Pb3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four Pb atoms to form distorted LiLi3Pb4 tetrahedra that share corners with four LiLi3Pb4 tetrahedra, edges with nine LiLi3Pb4 tetrahedra, and faces with three equivalent LiLi4Pb4 tetrahedra. All Li–Li bond lengths are 2.90 Å. There are one shorter (2.86 Å) and three longer (2.92 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. The Li–Li bond length is 3.04 Å. All Li–Pb bond lengths are 2.98 Å. In the third Li site, Li is bonded to four equivalent Li and four Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Pb4 tetrahedra. There are one shorter (2.86 Å) and three longer (2.93 Å) Li–Li bond lengths. There are three shorter (2.90 Å) and one longer (2.91 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to eight Li and six Pb atoms. There are a spread of Li–Pb bond distances ranging from 3.34–3.37 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to ten Li atoms. In the second Pb site, Pb is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Pb3 by Materials Project

Li10Pb3 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Pb atoms. All Li–Pb bond lengths are 2.99 Å. In the second Li site, Li is bonded in a distorted q6 geometry to twelve Li atoms. There are a spread of Li–Li bond distances ranging from 2.97–3.10 Å. In the third Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Pb atoms. All Li–Pb bond lengths are 2.87 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three equivalent Li and three equivalent Pb atoms. All Li–Pb bond lengths are 2.88 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four equivalent Pb atoms. All Li–Pb bond lengths are 3.21 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and four equivalent Pb atoms. There are two shorter (2.88 Å) and two longer (3.20 Å) Li–Pb bond lengths. In the seventh Li site, Li is bonded in a 4-coordinate geometry to one Li and four equivalent Pb atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Li–Pb bond lengths. Pb is bonded in a 11-coordinate geometry to eleven Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTcPb2 by Materials Project

TaTcPb2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Tc and ten Pb atoms. There are a spread of Ta–Tc bond distances ranging from 2.99–3.04 Å. There are a spread of Ta–Pb bond distances ranging from 3.02–3.50 Å. Tc is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Pb atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Tc–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Ta, four equivalent Tc, and four equivalent Pb atoms to form a mixture of distorted face and corner-sharing PbTa6Tc4Pb4 tetrahedra. All Pb–Pb bond lengths are 3.02 Å. In the second Pb site, Pb is bonded to four equivalent Ta and four equivalent Pb atoms to form distorted PbTa4Pb4 tetrahedra that share corners with twelve equivalent PbTa6Tc4Pb4 tetrahedra, edges with twelve equivalent PbTa4Pb4 tetrahedra, and faces with four equivalent PbTa6Tc4Pb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPb2 by Materials Project

YPb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.29–3.64 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Y and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.27 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.25 Å.

36 MATERIALS SCIENCE↗