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DOE OSTI2020

Materials Data on Ag13(PbO3)6 by Materials Project

Ag13(PbO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Ag+1.08+ sites. In the first Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ag–O bond lengths are 2.32 Å. In the second Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the third Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fourth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.33 Å. In the fifth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the sixth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. In the seventh Ag+1.08+ site, Ag+1.08+ 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 eighth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the ninth Ag+1.08+ site, Ag+1.08+ 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 tenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Ag–O bond lengths. In the eleventh Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Ag–O bond lengths. In the twelfth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.34 Å. In the thirteenth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.31 Å. In the fourteenth Ag+1.08+ site, Ag+1.08+ 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 fifteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the seventeenth Ag+1.08+ site, Ag+1.08+ 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 eighteenth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ag–O bond lengths. In the nineteenth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.32 Å. In the twentieth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the twenty-first Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Ag–O bond lengths. In the twenty-second Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twenty-third Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the twenty-fourth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the twenty-fifth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the twenty-sixth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. There are twelve inequivalent Pb+3.67+ sites. In the first Pb+3.67+ site, Pb+3.67+ 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 second Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.29 Å. In the third Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the fourth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.27 Å. In the fifth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the sixth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the seventh Pb+3.67+ site, Pb+3.67+ 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 eighth Pb+3.67+ site, Pb+3.67+ 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 ninth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the tenth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.28 Å. In the eleventh Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.28 Å. In the twelfth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the third O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the eleventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the sixteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the eighteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the twentieth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the thirty-second O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-third O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the thirty-sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb4C2SO12 by Materials Project

Pb4C2SO12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Pb4C2SO12 sheet oriented in the (0, 0, 1) direction. there are twelve 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 2.28–2.85 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 2.28–2.84 Å. In the third 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 2.28–2.85 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 2.27–2.88 Å. In the fifth 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 2.27–2.87 Å. In the sixth 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 2.28–2.87 Å. In the seventh Pb+2.50+ site, Pb+2.50+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.13 Å. In the eighth Pb+2.50+ site, Pb+2.50+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.97 Å. In the ninth Pb+2.50+ site, Pb+2.50+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.98 Å. In the tenth 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 2.56–2.96 Å. In the eleventh 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 2.56–2.97 Å. In the twelfth 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 2.56–2.97 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.55 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Pb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Pb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to three Pb+2.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.50+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.50+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.50+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4H4Pb12C2Cl3O29 by Materials Project

Pb12C2H4Te4O29Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pb+2.17+ sites. In the first Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.97 Å. In the second Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.49–2.76 Å. The Pb–Cl bond length is 2.97 Å. In the third Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.46–2.76 Å. The Pb–Cl bond length is 2.95 Å. In the fourth Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. The Pb–Cl bond length is 2.98 Å. In the fifth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.79 Å. In the sixth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.79 Å. In the seventh Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.43 Å. In the eighth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.80 Å. In the ninth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.79 Å. In the tenth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.77 Å. In the eleventh Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.85 Å. In the twelfth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four 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. In the third 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 fourth 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 four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.17+ and one C+3.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.17+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to two Pb+2.17+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Pb+2.17+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Pb9 by Materials Project

K4Pb9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.71–4.06 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.75–3.90 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.66–4.01 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.70–4.13 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.59–3.78 Å. There are twelve inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four K and four Pb atoms. There are two shorter (3.17 Å) and two longer (3.20 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 1-coordinate geometry to three K and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.52 Å. In the third Pb site, Pb is bonded in a 9-coordinate geometry to four K and five Pb atoms. There are two shorter (3.26 Å) and two longer (3.28 Å) Pb–Pb bond lengths. In the fourth Pb site, Pb is bonded in a 1-coordinate geometry to three K and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.48 Å. In the fifth Pb site, Pb is bonded in a 1-coordinate geometry to two K and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.23 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to four K and four Pb atoms. There are one shorter (3.18 Å) and one longer (3.19 Å) Pb–Pb bond lengths. In the seventh Pb site, Pb is bonded in a 6-coordinate geometry to three K and three Pb atoms. There are one shorter (3.14 Å) and two longer (3.20 Å) Pb–Pb bond lengths. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to four K and four Pb atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Pb–Pb bond lengths. In the ninth Pb site, Pb is bonded in a 1-coordinate geometry to five K and four Pb atoms. In the tenth Pb site, Pb is bonded in a 2-coordinate geometry to three K and four Pb atoms. In the eleventh Pb site, Pb is bonded in a 1-coordinate geometry to four K and four Pb atoms. There are one shorter (3.16 Å) and one longer (3.23 Å) Pb–Pb bond lengths. In the twelfth Pb site, Pb is bonded in a 7-coordinate geometry to three K and four Pb atoms. The Pb–Pb bond length is 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Pb9 by Materials Project

Rb4Pb9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.82–3.93 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.87–4.29 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.84–4.14 Å. In the fourth Rb site, Rb is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Rb–Pb bond distances ranging from 4.01–4.04 Å. In the fifth Rb site, Rb is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.81–4.35 Å. There are twelve inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to four Rb and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.27 Å. In the second Pb site, Pb is bonded in a 1-coordinate geometry to three Rb and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.13–3.50 Å. In the third Pb site, Pb is bonded in a 1-coordinate geometry to three Rb and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.45 Å. In the fourth Pb site, Pb is bonded in a 8-coordinate geometry to four Rb and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.25 Å. In the fifth Pb site, Pb is bonded in a 6-coordinate geometry to three Rb and five Pb atoms. There are one shorter (3.14 Å) and two longer (3.53 Å) Pb–Pb bond lengths. In the sixth Pb site, Pb is bonded in a 2-coordinate geometry to four Rb and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.20 Å. In the seventh Pb site, Pb is bonded in a distorted body-centered cubic geometry to four Rb and four Pb atoms. In the eighth Pb site, Pb is bonded in a 9-coordinate geometry to four Rb and five Pb atoms. Both Pb–Pb bond lengths are 3.25 Å. In the ninth Pb site, Pb is bonded in a 7-coordinate geometry to three Rb and four Pb atoms. In the tenth Pb site, Pb is bonded in a 1-coordinate geometry to five Rb and four Pb atoms. Both Pb–Pb bond lengths are 3.16 Å. In the eleventh Pb site, Pb is bonded in a 7-coordinate geometry to three Rb and four Pb atoms. There are one shorter (3.22 Å) and one longer (3.23 Å) Pb–Pb bond lengths. In the twelfth Pb site, Pb is bonded in a 1-coordinate geometry to two Rb and five Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6CdPb8 by Materials Project

K6CdPb8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.78–4.13 Å. In the second K site, K is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.60–4.01 Å. In the third K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.68–4.14 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to two Cd and eight Pb atoms. There are one shorter (3.87 Å) and one longer (3.99 Å) K–Cd bond lengths. There are a spread of K–Pb bond distances ranging from 3.71–4.08 Å. In the fifth K site, K is bonded in a 9-coordinate geometry to one K and nine Pb atoms. The K–K bond length is 3.85 Å. There are a spread of K–Pb bond distances ranging from 3.90–3.96 Å. In the sixth K site, K is bonded in a 9-coordinate geometry to one K and nine Pb atoms. The K–K bond length is 3.97 Å. There are a spread of K–Pb bond distances ranging from 3.80–3.99 Å. In the seventh K site, K is bonded in a 1-coordinate geometry to four K and eleven Pb atoms. Both K–K bond lengths are 4.15 Å. There are a spread of K–Pb bond distances ranging from 3.86–4.10 Å. In the eighth K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.49–4.05 Å. In the ninth K site, K is bonded in a 1-coordinate geometry to two equivalent K and nine Pb atoms. There are a spread of K–Pb bond distances ranging from 3.62–4.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to one K and six Pb atoms. There are a spread of Cd–Pb bond distances ranging from 3.14–3.25 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent K and six Pb atoms. There are two shorter (3.16 Å) and four longer (3.19 Å) Cd–Pb bond lengths. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms. There are two shorter (3.17 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 1-coordinate geometry to six K and three Pb atoms. The Pb–Pb bond length is 3.06 Å. In the third Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms. In the fourth Pb site, Pb is bonded in a 1-coordinate geometry to six K, one Cd, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.09–3.62 Å. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to six K, two Cd, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.21–3.59 Å. In the sixth Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. The Pb–Pb bond length is 3.09 Å. In the seventh Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. The Pb–Pb bond length is 3.07 Å. In the eighth Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. In the ninth Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP6Pb9O26 by Materials Project

CdPb9P6O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.37–2.43 Å. There are nine inequivalent Pb+2.22+ sites. In the first Pb+2.22+ site, Pb+2.22+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.06 Å. In the second Pb+2.22+ site, Pb+2.22+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.06 Å. In the third Pb+2.22+ site, Pb+2.22+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.03 Å. In the fourth Pb+2.22+ site, Pb+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.70 Å. In the fifth Pb+2.22+ site, Pb+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.72 Å. In the sixth Pb+2.22+ site, Pb+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.73 Å. In the seventh Pb+2.22+ site, Pb+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.71 Å. In the eighth Pb+2.22+ site, Pb+2.22+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.96 Å. In the ninth Pb+2.22+ site, Pb+2.22+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.83 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Pb+2.22+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Pb+2.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Pb9 by Materials Project

Cs4Pb9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.94–4.26 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.17–4.47 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.98–4.61 Å. In the fourth Cs site, Cs is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.99–4.65 Å. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 1-coordinate geometry to five Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.21 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.50 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) Pb–Pb bond lengths. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.20 Å. In the fifth Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.33 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. The Pb–Pb bond length is 3.43 Å. In the seventh Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. The Pb–Pb bond length is 3.24 Å. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.21 Å. In the ninth Pb site, Pb is bonded in a 1-coordinate geometry to four Cs and four Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb13(Br3O5)2 by Materials Project

Pb13(O5Br3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Pb2+ sites. In the first 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 2.36–2.59 Å. There are a spread of Pb–Br bond distances ranging from 3.51–3.73 Å. In the second 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 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.51 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. Both Pb–O bond lengths are 2.29 Å. There are two shorter (3.12 Å) and two longer (3.61 Å) Pb–Br bond lengths. In the fifth 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 2.24–2.38 Å. There are one shorter (3.39 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.05 Å. In the seventh 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 2.38–2.48 Å. There are one shorter (3.64 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the eighth 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 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.91 Å. There are one shorter (3.49 Å) and one longer (3.55 Å) Pb–Br bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.02 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.13–3.51 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.52 Å. In the thirteenth 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 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.56–3.70 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.25 Å) Pb–O bond lengths. The Pb–Br bond length is 3.03 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.05 Å. In the sixteenth 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 2.38–2.48 Å. There are one shorter (3.63 Å) and one longer (3.65 Å) Pb–Br bond lengths. In the seventeenth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.95 Å. There are one shorter (3.47 Å) and one longer (3.52 Å) Pb–Br bond lengths. In the eighteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. Both Pb–O bond lengths are 2.29 Å. There are a spread of Pb–Br bond distances ranging from 3.11–3.60 Å. In the nineteenth 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 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.53–3.72 Å. In the twentieth 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 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.53 Å) Pb–Br bond lengths. In the twenty-first 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 2.39–2.47 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the twenty-second 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 2.38–2.48 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the twenty-third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.92 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Pb–Br bond lengths. In the twenty-fourth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.52 Å. In the twenty-fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.88 Å. There are one shorter (3.49 Å) and one longer (3.55 Å) Pb–Br bond lengths. In the twenty-sixth 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 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.55–3.71 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded 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 distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four 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. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the sixth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the eighth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the ninth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms.

36 MATERIALS SCIENCE↗
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↗
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.

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