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DOE OSTI2020

Materials Data on AlPb3OF9 by Materials Project

AlPb3OF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.77–1.91 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.87 Å) and one longer (2.95 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.35–2.89 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.87 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.68 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.67+ and one O2- atom. The O–O bond length is 1.24 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and two Pb+2.67+ atoms. In the fourth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Al3+ and one Pb+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10Pb4Cl2O19 by Materials Project

B10Pb4O19Cl2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are two inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. There are one shorter (2.91 Å) and one longer (3.18 Å) Pb–Cl bond lengths. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 10-coordinate geometry to eight O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.09 Å. There are one shorter (3.10 Å) and one longer (3.13 Å) Pb–Cl bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb+2.50+ and one Cl1- atom. The O–Cl bond length is 2.43 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb+2.50+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPb3SO11 by Materials Project

AlPb3SO11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.78 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.70 Å. In the third Pb site, Pb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.80 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.53 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the second O site, O is bonded in a single-bond geometry to three Pb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Al and two Pb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project

Cu2Pb5CH6(SO7)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.50 Å. There are three inequivalent Pb+3.60+ sites. In the first 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 2.42–2.99 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.06 Å. In the third 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 2.37–3.06 Å. 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 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.60+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.60+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb+3.60+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb+3.60+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BP4PbO16 by Materials Project

Na3BPbP4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.87 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.85 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.78 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one B, one Pb, and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one B, one Pb, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Na, one Pb, and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to one Na, one Pb, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the twenty-sixth O site, O is bonded in a distorted tetrahedral geometry to three Na and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two Na, one Pb, and one P atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Pb, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Si2Pb7(S2O13)2 by Materials Project

Cu2Pb7Si2(S2O13)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. There are four inequivalent Pb+3.43+ sites. In the first Pb+3.43+ site, Pb+3.43+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.60 Å. In the second Pb+3.43+ site, Pb+3.43+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.02 Å. In the third Pb+3.43+ site, Pb+3.43+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.99 Å. In the fourth Pb+3.43+ site, Pb+3.43+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.58 Å) and two longer (2.72 Å) Pb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.64–1.71 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb+3.43+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.43+ and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.43+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.43+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.43+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.43+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Pb+3.43+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+, one Pb+3.43+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPb3OF9 by Materials Project

AlPb3OF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.40 Å) and one longer (2.65 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.43–2.59 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.71 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.90 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Pb+2.67+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom. In the fourth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Pb6SO12 by Materials Project

B2Pb6SO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.78 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.88 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.75 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.52 Å. 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one S2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.99 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.94 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.98 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the ninth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the tenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the eleventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the twelfth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.94 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.99 Å. In the sixteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.98 Å. In the seventeenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–Pb bond length is 2.29 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. The O–Pb bond length is 2.58 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–Pb bond length is 2.85 Å. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a dis

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTePb3CO10 by Materials Project

CuPb3CTeO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.61 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.87 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.05 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Pb+2.67+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb+2.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+2.67+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb5Se4(ClO3)4 by Materials Project

CuPb5Se4(O3Cl)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.02 Å. Both Cu–Cl bond lengths are 2.80 Å. There are three inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.09 Å. There are one shorter (3.02 Å) and one longer (3.43 Å) Pb–Cl bond lengths. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.82 Å. There are a spread of Pb–Cl bond distances ranging from 2.92–3.18 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Pb+3.60+, and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Pb+3.60+, and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.60+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.60+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one Se2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb+3.60+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two Pb+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Pb4 by Materials Project

Sr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.39–3.62 Å. In the second Sr site, Sr is bonded to seven Pb atoms to form distorted SrPb7 pentagonal bipyramids that share corners with four equivalent SrPb6 octahedra, corners with six equivalent SrPb7 pentagonal bipyramids, edges with two equivalent SrPb7 pentagonal bipyramids, faces with two equivalent SrPb6 octahedra, and faces with three equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sr–Pb bond distances ranging from 3.56–3.93 Å. In the third Sr site, Sr is bonded to six Pb atoms to form distorted SrPb6 octahedra that share corners with four equivalent SrPb6 octahedra, corners with eight equivalent SrPb7 pentagonal bipyramids, and faces with four equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Sr–Pb bond distances ranging from 3.37–3.77 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.09 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.29 Å. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb10Br3O13 by Materials Project

B3Pb10O13Br3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.32–2.71 Å. The Pb–Br bond length is 3.46 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.35 Å. The Pb–Br bond length is 3.47 Å. In the third 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 2.28–2.59 Å. There are one shorter (3.29 Å) and one longer (3.75 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.90 Å. There are a spread of Pb–Br bond distances ranging from 3.36–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.35–3.00 Å. The Pb–Br bond length is 3.39 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.55 Å. The Pb–Br bond length is 3.36 Å. In the seventh 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 2.28–2.35 Å. There are one shorter (3.44 Å) and one longer (3.74 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 2.26–2.37 Å. There are one shorter (3.52 Å) and one longer (3.59 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.25–2.93 Å. The Pb–Br bond length is 3.40 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.97 Å. The Pb–Br bond length is 3.44 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two Pb2+, and one Br1- atom. The O–Br bond length is 3.50 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two Pb2+, and one Br1- atom. The O–Br bond length is 3.42 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Pb2+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh4Pb5 by Materials Project

Rh4Pb5 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to four equivalent Rh and six Pb atoms. All Rh–Rh bond lengths are 2.89 Å. There are a spread of Rh–Pb bond distances ranging from 2.78–2.92 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to two equivalent Rh and eight Pb atoms. Both Rh–Rh bond lengths are 2.92 Å. There are four shorter (2.82 Å) and four longer (3.06 Å) Rh–Pb bond lengths. In the third Rh site, Rh is bonded in a 10-coordinate geometry to four Rh and six Pb atoms. Both Rh–Rh bond lengths are 2.92 Å. There are a spread of Rh–Pb bond distances ranging from 2.79–2.90 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Rh atoms. In the second Pb site, Pb is bonded in a 5-coordinate geometry to five Rh atoms. In the third Pb site, Pb is bonded to six Rh and one Pb atom to form corner-sharing PbRh6Pb hexagonal pyramids. The Pb–Pb bond length is 3.39 Å. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to four equivalent Rh and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb4C(Cl3O2)2 by Materials Project

Pb4C(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.06–3.16 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.89–3.25 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.99–3.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb+2.50+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.96 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded to four Pb+2.50+ atoms to form distorted corner-sharing ClPb4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb+2.50+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb4S2O7 by Materials Project

Pb4SO7S crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen sulfide molecules and one Pb4SO7 sheet oriented in the (0, 0, 1) direction. In the Pb4SO7 sheet, there are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.44 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.42 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.36 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.91 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb+2.50+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+2.50+ and one S2+ atom. In the fourth O2- site, O2- is bonded to four Pb+2.50+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.50+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4Pb6O13 by Materials Project

B4Pb6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are four inequivalent Pb+2.33+ sites. In the first Pb+2.33+ site, Pb+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.55 Å. In the second Pb+2.33+ site, Pb+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.30 Å) Pb–O bond lengths. In the third Pb+2.33+ site, Pb+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.91 Å. In the fourth Pb+2.33+ site, Pb+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.44 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb+2.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+2.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb+2.33+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.33+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mg18Pb11 by Materials Project

K3Mg18Pb11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six Pb atoms. There are three shorter (3.70 Å) and three longer (3.74 Å) K–Pb bond lengths. In the second K site, K is bonded to six equivalent Mg and six equivalent Pb atoms to form distorted KMg6Pb6 cuboctahedra that share corners with eighteen MgPb4 tetrahedra and edges with nine MgPb4 tetrahedra. All K–Mg bond lengths are 3.92 Å. All K–Pb bond lengths are 3.72 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.05–3.19 Å. In the second Mg site, Mg is bonded to four Pb atoms to form distorted MgPb4 tetrahedra that share corners with two equivalent KMg6Pb6 cuboctahedra, corners with eleven MgPb4 tetrahedra, and edges with three MgPb4 tetrahedra. There are a spread of Mg–Pb bond distances ranging from 2.93–3.11 Å. In the third Mg site, Mg is bonded to four Pb atoms to form MgPb4 tetrahedra that share corners with twelve MgPb4 tetrahedra, an edgeedge with one KMg6Pb6 cuboctahedra, and edges with four MgPb4 tetrahedra. There are one shorter (2.95 Å) and three longer (3.03 Å) Mg–Pb bond lengths. In the fourth Mg site, Mg is bonded to one K and four Pb atoms to form distorted MgKPb4 tetrahedra that share a cornercorner with one KMg6Pb6 cuboctahedra, corners with eleven MgPb4 tetrahedra, an edgeedge with one KMg6Pb6 cuboctahedra, and edges with seven MgPb4 tetrahedra. There are a spread of Mg–Pb bond distances ranging from 2.99–3.06 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Mg atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to two K and seven Mg atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to two equivalent K and seven Mg atoms.

36 MATERIALS SCIENCE↗