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DOE OSTI2020

Materials Data on Ag9(PbO3)4 by Materials Project

Ag9(PbO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ag+1.11+ sites. In the first Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.35 Å. In the fourth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the seventh Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.34 Å) Ag–O bond lengths. In the eighth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the ninth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.31 Å. In the tenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the eleventh Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twelfth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.35 Å. In the thirteenth Ag+1.11+ site, Ag+1.11+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Ag–O bond lengths. In the fourteenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifteenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixteenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.34 Å. In the seventeenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.30 Å) and two longer (2.32 Å) Ag–O bond lengths. In the eighteenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. There are eight inequivalent Pb+3.50+ sites. In the first Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.29 Å. In the second Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the third Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the fourth Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the fifth Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the sixth Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the seventh Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the eighth Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the tenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twelfth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twenty-first O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twenty-third O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPb8N7O33 by Materials Project

LaPb8N7O33 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.66 Å. There are eight inequivalent Pb+3.50+ sites. In the first Pb+3.50+ site, Pb+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.94 Å. In the second Pb+3.50+ site, Pb+3.50+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.44 Å. In the third Pb+3.50+ site, Pb+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.90 Å. In the fourth Pb+3.50+ site, Pb+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.95 Å. In the fifth Pb+3.50+ site, Pb+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.93 Å. In the sixth Pb+3.50+ site, Pb+3.50+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.14 Å. In the seventh Pb+3.50+ site, Pb+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.92 Å. In the eighth Pb+3.50+ site, Pb+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.85 Å. There are seven inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.30 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the seventh N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.50+ and one N5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one La3+ and two Pb+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Pb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.50+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Pb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one La3+ and two Pb+3.50+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one La3+ and two Pb+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one La3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one La3+ and two Pb+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Pb+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.50+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.50+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.50+ and one N5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.50+ and one N5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.50+ and one N5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one La3+ and three Pb+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.50+ and one N5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.50+ and one N5+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to two Pb+3.50+ and one N5+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one Pb+3.50+ and one N5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.50+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5F8 by Materials Project

Pb5F8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.60 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Pb–F bond lengths. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.56 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.59 Å. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.33–2.72 Å. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.65 Å. In the seventh Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.63 Å. In the eighth Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.72 Å. In the ninth Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.77 Å. In the tenth Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.70 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F site, F is bonded in a trigonal non-coplanar geometry to three Pb atoms. In the seventh F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the eighth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the tenth F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the eleventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the twelfth F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the thirteenth F site, F is bonded in a distorted water-like geometry to two Pb atoms. In the fourteenth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifteenth F site, F is bonded in a bent 120 degrees geometry to two Pb atoms. In the sixteenth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb8Cl4O7 by Materials Project

Pb8O7Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Pb+2.25+ sites. In the first Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.39 Å. There are one shorter (3.17 Å) and one longer (3.47 Å) Pb–Cl bond lengths. In the second Pb+2.25+ site, Pb+2.25+ 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 2.19–2.33 Å. There are a spread of Pb–Cl bond distances ranging from 3.32–3.45 Å. In the third Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.39 Å. There are one shorter (3.16 Å) and one longer (3.46 Å) Pb–Cl bond lengths. In the fourth Pb+2.25+ site, Pb+2.25+ 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 2.22–2.36 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the fifth Pb+2.25+ site, Pb+2.25+ 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 2.29–2.47 Å. There are a spread of Pb–Cl bond distances ranging from 3.23–3.44 Å. In the sixth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.39 Å. There are one shorter (3.25 Å) and one longer (3.42 Å) Pb–Cl bond lengths. In the seventh Pb+2.25+ site, Pb+2.25+ 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 2.29–2.61 Å. There are a spread of Pb–Cl bond distances ranging from 3.31–3.45 Å. In the eighth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.39 Å. There are a spread of Pb–Cl bond distances ranging from 3.27–3.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.25+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.25+ atoms. In the sixth O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.25+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Pb+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.25+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Pb+2.25+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Pb+2.25+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

A Combined Al-Mg/Pb-Pb Age of the Solar System

Astrophysical models of planet formation and protoplanetary disk evolution demand precise and accurate timing of the sequence of events in the solar nebula, relative to a time t=0, usually taken to be during the short epoch of CAI (Ca-rich, Al-rich inclusion) formation. Most CAIs formed withlive26Al (mean-life τ26= 1.034 Myr [1]), with an abundance 26Al/27Al ≈ (26Al/27Al)SS= 5.23 × 10-5[2]. We adopt this as the widespread level of 26Al in the solar nebula at t=0. Assuming spatial homogeneity of 26Al, an inclusion that had less 26Al, (26Al/27Al)0, formed a time Δt26= τ26ln[(26Al/27Al)SS/ (26Al/27Al)0] after t=0.These ages are typical precise to within ±0.1 Myr. Igneous bulk meteorites and inclusions can be relatively dated by the Al-Mg chronometer, but only ifΔt26<6 Myr. The Pb-Pb system is useful as a longer relative chronometer. It yields absolute ages tPb using 207Pb/206Pb, 206Pb/204Pb, and 238U/235U ratios measured indifferent portions of a sample, assuming certain half-lives [4]. These absolute ages are uncertain to within ±9 Myr due to uncertainties in the 235U half-life[3], but times of formation ΔtPb= tCAI–tPb relative to t=0, are more precise(±0.5Myr),iftCAI can be found. Here, tCAI means the Pb-Pb age that would be measured in CAIs using the half-lives the community typically uses, if they achieved isotopic closure at t=0. Unfortunately, direct Pb-Pb dating of CAIs has not definitively determined tCAI. Based on four CAIs with canonical (26Al/27Al)0,[5,6] found tPb= 4567.30 ± 0.16 Myr. No other CAI ages with measured 238U/235U have been reported in the refereed literature, but there are hints of other CAIs with ages tPb= 4568.0 ± 0.2 Myr [7] and tPb= 4568.3 ± 0.2 Myr [8].It is unclear whether anyof these igneous type B CAIs isotopically closed at t=0 or represents tCAI. Instead of measurements, we advocate finding tCAI by minimizing the discrepancies between the Al-Mg and Pb-Pb chronometers. Assuming Δt26=ΔtPb, we find the implied t’CAI= tPb+Δt26, then define t*CAIas the weighted mean of the t’CAI. t*CAIis the best guess for the Pb-Pb age of t=0; the assumption of homogeneity is justified if the t’CAI cluster within errors around t*CAI. This statistical approach is similar to, but improves on, that of[9]. We find t*CAI= 4568.73 ± 0.16 Myr. Below we discuss our methodology and the implications of this age for CAIs, 1.4 Myr older than the reported and typically used age 4567.30±0.16 Myr. Methods: We base our estimate of t*CAIon five achondrites for which published (26Al/27Al)0and Pb-Pb ages exist: the quenched angrites D’Orbigny, Sahara 99555 (SAH 99555), and Northwest Africa (NWA) 1670; the pseudo-eucrite Asuka 881394; and the inner disk achondrite. All are “NC” (non-carbonaceous) achondrites that likely cooled quickly enough that the Al-Mg and Pb-Pb systems achieved isotopic closure simultaneously. We also considered the “CC” (carbonaceous chondrite-like) achondrites NWA 2796 and NWA 6704, butdo not include them in our fit. Al-Mg and Pb-Pb seem not to have closed simultaneously, possibly because formation in the outer disk from volatile-rich composition led to slower cooling. Of the 8 chondrules from NWA 5697 measured by [20,21], we also consider the 4 for which 238U/235U was measured: 2-C1, 5-C2, 3-C5, 11-C1.Depending on their post-formation thermal histories, the Al-Mg and Pb-Pb systems in chondrules may or may not have closed simultaneously. Table 1: (26Al/27Al)0, Pb-Pb ages of selected samplesSample(26Al/27Al)0/ 10-6RefPb-PbRefD’Orbigny3.98±0.15104563.43±0.19♮10-12SAH 995553.64±0.18104563.88±0.2712NWA16705.92±0.59104564.39±0.24*10Asuka 88139413.1±0.5613-154564.98±0.1715NWA 73253.03±0.14164563.4±2.616NWA 27963.94±0.16174562.89±0.5917NWA 67043.03±0.14184562.76±0.26192-C17.56±1.53204567.57±0.56*215-C27.04±1.51204567.54±0.52*213-C58.85±1.83204566.20±0.63*2111-C15.55±1.84204565.84±0.72*21*regression based on one subset of data points ♮weighted mean of two datasets Pb-Pb ages are proportional to the intercept of the line formed by linear regression of 207Pb/206Pb vs. 206Pb/204Pb data from various washes, leachates and residues of acid dissolution of a sample. Because contamination by terrestrial or primordial Pb is pervasive, some fractions must be excluded from regressions to ensure a fit with acceptable mean squares weighted deviation (MSWD). Usually points are excluded based on low [Pb], or low 206Pb/204Pb ratio(low radiogenic component), with single outliers identified [11,12,15,16,17]. In the starred examples (Table 1)and the case of 3 CAI Pb-Pb ages [5], up to half the points were excluded solely because did not fit a pre-determined line. This approach is vulnerable to confirmation bias and produces fits with low MSWD and too-low Pb-Pb age uncertainty. Regressing the same data points as [10], were produce the Pb-Pb age of NWA 1670 of 4564.39±0.24 Myr. But selecting other combinations of data points, other, equally valid, isochrons yield ages from 4563.77±0.21 Myr to 4564.64±0.23 Myr. Similar arguments apply to the Pb-Pb isochrons built by [21] for chondrules 2-C1 (we find 4567.33±0.44 to 4567.85±0.46 Myr), 5-C2 (4566.84±0.53 to 4567.70±0.44 Myr), 3-C5 (4565.84±0.54to 4567.04±0.54)and 11-C1 (4565.36±0.51 to 4565.74±0.45 Myr). Our adopted ages for these and NWA 1670 are listed in Table 2.Table 2. tCAI estimated from various components, using our regressions for the chondrules & NWA 1670.SampleΔt26(Myr)tPb(Myr)t’CAI(Myr)D’Orbigny5.05±0.044563.43±0.194568.48±0.19SAH 995555.14±0.054563.88±0.274569.02±0.27NWA16704.64±0.104564.21±0.634568.85±0.67Asuka 8813943.81±0.044564.98±0.174568.79±0.17NWA 73255.33±0.054563.4±2.64568.7±2.6NWA 27965.06±0.044562.89±0.594567.95±0.59NWA 67045.29±0.134562.76±0.264568.05±0.292-C12.00±0.214567.59±0.704569.59±0.725-C22.07±0.224567.23±0.914569.30±0.933-C51.84±0.214566.44±1.124568.28±1.1411-C12.32±0.344565.52±0.664567.84±0.73achondrite4568.72±0.16chondrules4568.76±0.58combined4568.73±0.16A weighted average of the five NC achondrites(or just D’Orbigny, SAH 99555 and Asuka 881394)yields t*CAI= 4568.72 ± 0.16Myr. All are consistent with this value to within 1.8σ, and MSWD=1.5. Including the 4 U-corrected chondrules, t*CAI= 4568.73± 0.16Myrwith MSWD=1.66, which is statistically significant. All chondrules and NC achondrites are consistent with this to within 1.8σ, (Figure 1).Figure 1. Al-Mg formation times after t=0 vs. Pb-Pb ages. The five NC achondrites and four chondrules are consistent with a Pb-Pb age of t=0 of 4568.7 Myr. Discussion: The data from achondrites and chondrules are consistent with a single Pb-Pb age at t=0, justifying the assumption of 26Al homogeneity. The age, 4568.7 Myr, is ≈1.4 Myr older than the commonly accepted Pb-Pb age of CAIs that formed with canonical 26Al/27Al at t=0 [3]. Others have interpreted the discrepancy to signify 26Al heterogeneity in the CAI-forming region[5,21]. We suggest instead that CAIs were exposed to transient heating events that reset the Pb-Pb system without disturbing the Al-Mg system. Notably, chondrules typically experienced transient heating at these times in the nebula [22]. If so, direct measurements of CAIs will not yield as reliable a Pb-Pb age of t=0 as statistical approaches like this and that of [9].References:[1] Auer et al. 2009. [2] Jacobsen, B et al. 2008, EPSL 272, 353-364. [3] Tissot, Fet al. 2017, GCA 213, 593-617.[4] Villa, I et al. 2016, GCA 172, 387-392.[5] Amelin, Y et al. 2010, EPSL 300, 343-350.[6] Connelly, Jet al. 2012, Science 338, 651.[7] Bouvier, Aet al. 2011, LPICo 1639, 9054. [8] Bouvier, Aand Wadhwa, M2010, Nat Geosci 3, 637-641.[9] Nyquist, Let al. 2009, GCA 73, 5115-5136.[10] Schiller et al. 2015. [11] Wadhwa & Brennecka 2012. [12] Tissot et al. 2017. [13] Nyquist et al. 2003. [14] Wadhwa et al. 2009. [15] Wimpenny et al. 2019, GCA 244, 478-501.[16] Koefoed et al. 2016, GCA 183, 31-45. [17] Bouvier, A et al. 2011, GCA 75, 5310-5323. [18] Sanborn, Met al. 2019, GCA 245, 577-596. [19] Amelin, Yet al. 2019, GCA 245, 628-642.[20] Bollard, Jet al. 2017, Sci Adv 3 ,e1700407. [21] Bollard, Jet al. 2019, GCA 260, 62-83.[22] Villeneuve, J et al. 2009, Science 325, 985

S. J. Desch↗
DOE OSTI2020

Materials Data on Ag33(PbO3)14 by Materials Project

Ag33(PbO3)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ag sites. In the first Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Ag–O bond lengths. In the fourth Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the fifth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the sixth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the seventh Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. In the eighth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the ninth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the tenth Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.35 Å) Ag–O bond lengths. In the eleventh Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twelfth Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. All Ag–O bond lengths are 2.32 Å. In the thirteenth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the fourteenth Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. In the fifteenth Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.35 Å) Ag–O bond lengths. In the sixteenth Ag site, Ag is bonded in a linear geometry to two equivalent O atoms. Both Ag–O bond lengths are 2.16 Å. In the seventeenth Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ag–O bond lengths. There are seven inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the second Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are three shorter (2.27 Å) and three longer (2.28 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are three shorter (2.27 Å) and three longer (2.28 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are five shorter (2.27 Å) and one longer (2.28 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the sixth Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the seventh Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded to two Ag and two Pb atoms to form corner-sharing OAg2Pb2 tetrahedra. In the second O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the ninth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the tenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eleventh O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twelfth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifteenth O site, O is bonded to two Ag and two Pb atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ag and two Pb atoms. In the seventeenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ag and two Pb atoms. In the twentieth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twenty-first O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2Pb5SO12 by Materials Project

Pb5Ge2SO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.90 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.58 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.42 Å) and three longer (2.44 Å) Pb–O bond lengths. In the fourth Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.98 Å. In the fifth Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.76 Å. In the sixth Pb+3.60+ site, Pb+3.60+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the seventh Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.39 Å) and one longer (2.48 Å) Pb–O bond lengths. In the eighth Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.60+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb+3.60+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.60+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb+3.60+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.60+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb+3.60+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B11(Pb2O9)3 by Materials Project

B11(Pb2O9)3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are eleven inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one PbO5 square pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and corners with three BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent PbO5 square pyramids and corners with three BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the ninth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the tenth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded to five O atoms to form distorted PbO5 square pyramids that share corners with five BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.41–2.56 Å. In the second Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.52 Å. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.79 Å. In the fifth Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.77 Å. In the sixth Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.84 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the second O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the third O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the eleventh O site, O is bonded in a single-bond geometry to one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the twentieth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag7(PbO3)3 by Materials Project

Ag7(PbO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Ag+1.14+ sites. In the first Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the fourth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the sixth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.33 Å. In the seventh Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.36 Å) Ag–O bond lengths. In the eighth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the ninth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the tenth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the eleventh Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Ag–O bond lengths are 2.32 Å. In the twelfth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.32 Å. In the thirteenth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.33 Å. In the fourteenth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the fifteenth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.35 Å) Ag–O bond lengths. There are six inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are five shorter (2.27 Å) and one longer (2.28 Å) Pb–O bond lengths. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are one shorter (2.26 Å) and five longer (2.27 Å) Pb–O bond lengths. In the fifth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the sixth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two Pb+3.33+ atoms. In the sixth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Pb5 by Materials Project

Li22Pb5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Pb atoms. There are one shorter (2.66 Å) and three longer (2.74 Å) Li–Li bond lengths. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded in a distorted linear geometry to one Li and two Pb atoms. The Li–Li bond length is 2.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Li–Pb bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Pb atoms. Both Li–Li bond lengths are 2.87 Å. There are two shorter (3.01 Å) and one longer (3.05 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded in a 2-coordinate geometry to three Li and three Pb atoms. All Li–Li bond lengths are 2.88 Å. There are a spread of Li–Pb bond distances ranging from 2.88–3.17 Å. In the fifth 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 2.89 Å. All Li–Pb bond lengths are 2.99 Å. In the sixth Li site, Li is bonded in a 10-coordinate geometry to seven Li and three equivalent Pb atoms. The Li–Li bond length is 2.57 Å. All Li–Pb bond lengths are 3.28 Å. In the seventh Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.75 Å) and four longer (2.83 Å) Li–Li bond lengths. In the eighth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Pb bond lengths are 3.06 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Pb atoms. All Li–Li bond lengths are 2.89 Å. All Li–Pb bond lengths are 2.96 Å. In the tenth Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. In the eleventh Li site, Li is bonded in a distorted single-bond geometry to three Li and three Pb atoms. Both Li–Li bond lengths are 2.91 Å. There are one shorter (2.90 Å) and two longer (3.22 Å) Li–Pb bond lengths. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to four Li and four Pb atoms. All Li–Li bond lengths are 2.72 Å. There are one shorter (2.94 Å) and three longer (2.98 Å) Li–Pb bond lengths. In the thirteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. There are one shorter (2.64 Å) and three longer (2.87 Å) Li–Li bond lengths. There are one shorter (2.98 Å) and three longer (3.21 Å) Li–Pb bond lengths. In the fourteenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three Pb atoms. Both Li–Li bond lengths are 2.91 Å. There are two shorter (2.94 Å) and one longer (3.09 Å) Li–Pb bond lengths. In the fifteenth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Pb bond lengths are 2.90 Å. In the sixteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. There are a spread of Li–Pb bond distances ranging from 2.99–3.25 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Pb site, Pb is bonded in a 8-coordinate geometry to thirteen Li atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Pb site, Pb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb7(ClO4)2 by Materials Project

Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.13–2.22 Å. The Pb–Cl bond length is 2.53 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.98 Å. There are one shorter (3.20 Å) and one longer (3.32 Å) Pb–Cl bond lengths. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.35 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. The Pb–Cl bond length is 2.90 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.33–2.66 Å. The Pb–Cl bond length is 3.01 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.09–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb7(ClO4)2 by Materials Project

Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.14–2.20 Å. The Pb–Cl bond length is 2.54 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.68 Å. Both Pb–Cl bond lengths are 3.27 Å. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.56 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.88 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.51 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.51 Å. The Pb–Cl bond length is 3.16 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.10 Å) and three longer (2.12 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Pb4 by Materials Project

Li17Pb4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Pb atoms. There are three shorter (2.91 Å) and three longer (3.06 Å) Li–Li bond lengths. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to six Li and four Pb atoms. All Li–Li bond lengths are 2.66 Å. There are three shorter (2.99 Å) and one longer (3.04 Å) Li–Pb bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Pb atoms. There are four shorter (2.86 Å) and one longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Pb bond distances ranging from 3.02–3.22 Å. In the fourth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Pb atoms. The Li–Li bond length is 2.86 Å. There are one shorter (2.89 Å) and two longer (3.14 Å) Li–Pb bond lengths. In the fifth Li site, Li is bonded in a bent 150 degrees geometry to two Li and two Pb atoms. Both Li–Li bond lengths are 3.00 Å. There are one shorter (2.84 Å) and one longer (2.85 Å) Li–Pb bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three Li and three Pb atoms. The Li–Li bond length is 2.84 Å. There are a spread of Li–Pb bond distances ranging from 2.89–3.04 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Pb atoms. There are three shorter (2.84 Å) and three longer (3.00 Å) Li–Li bond lengths. All Li–Pb bond lengths are 3.04 Å. In the eighth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Li bond lengths are 2.58 Å. All Li–Pb bond lengths are 2.89 Å. In the ninth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. All Li–Li bond lengths are 2.86 Å. There are one shorter (2.95 Å) and three longer (3.16 Å) Li–Pb bond lengths. In the tenth Li site, Li is bonded in a distorted trigonal planar geometry to four Li and three Pb atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Li–Pb bond lengths. In the eleventh Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Pb atoms. All Li–Li bond lengths are 2.88 Å. All Li–Pb bond lengths are 2.92 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Pb atoms. There are one shorter (2.92 Å) and two longer (3.05 Å) Li–Pb bond lengths. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Pb atoms. All Li–Pb bond lengths are 3.03 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to thirteen Li atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to thirteen Li atoms. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB10Pb4Cl2O19 by Materials Project

NaB10Pb4O19Cl2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.21–2.61 Å. The Na–Cl bond length is 2.58 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.84 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.77 Å. There are one shorter (2.95 Å) and one longer (2.99 Å) Pb–Cl bond lengths. In the third Pb site, Pb is bonded in a 7-coordinate geometry to five O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. There are one shorter (2.80 Å) and one longer (2.98 Å) Pb–Cl bond lengths. In the fourth Pb site, Pb is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Pb–O bond distances ranging from 2.49–2.60 Å. The Pb–Cl bond length is 2.81 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one Cl atom. The O–Cl bond length is 2.32 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two B and one Pb atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two B atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Pb atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to one Na, two Pb, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPb by Materials Project

PdPb crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.10 Å. There are a spread of Pd–Pb bond distances ranging from 2.90–3.16 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.09 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.16 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.11 Å. There are a spread of Pd–Pb bond distances ranging from 2.85–3.34 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are one shorter (2.86 Å) and one longer (2.89 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.88–3.33 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Pb bond distances ranging from 2.87–3.34 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 3.09 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.14 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.85–3.37 Å. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 2.94 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.14 Å. There are eight inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the sixth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the seventh Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the eighth Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6H2Pb4Se3O26 by Materials Project

V6Pb4H2Se3O26 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.11 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.99 Å. In the fourth V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.08 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.83 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.07 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.92 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.50+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6H2Pb4Se3O26 by Materials Project

V6Pb4H2Se3O26 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.08 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the fourth V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.12 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.95 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.85 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.94 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.93 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.79 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+2.50+, one H1+, and one Se+3.33+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6H2Pb4Se3O26 by Materials Project

V6Pb4H2Se3O26 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.12 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.03 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.97 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.96 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.84 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+2.50+, one H1+, and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Se+3.33+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.

36 MATERIALS SCIENCE↗