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DOE OSTI2020

Materials Data on Ba3BiPb2O9 by Materials Project

Ba3Pb2BiO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.38 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.39 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Pb–O bond lengths are 2.20 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one PbO6 octahedra, corners with five equivalent BiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Pb–O bond distances ranging from 2.19–2.22 Å. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent PbO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are three shorter (2.18 Å) and three longer (2.19 Å) Bi–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the second O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four equivalent Ba, one Pb, and one Bi atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd5Pb3 by Materials Project

Pb3Pd5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–3.02 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.31 Å. In the second Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.85–3.06 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–3.22 Å. In the third Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.97–3.07 Å. There are a spread of Pd–Pb bond distances ranging from 2.87–3.41 Å. In the fourth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.79–2.95 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.79–2.92 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to nine Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Pb site, Pb is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Pb5 by Materials Project

Ba3Pb5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Ba–Pb bond distances ranging from 3.57–3.97 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Ba–Pb bond distances ranging from 3.67–3.92 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to six Ba and three Pb atoms. All Pb–Pb bond lengths are 3.23 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six Ba and three Pb atoms. The Pb–Pb bond length is 3.35 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five Ba and four Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Fe3B24(PbO24)2 by Materials Project

Li11Fe3B24(PbO24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. In the fourth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.53 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.51 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.53 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.44 Å. There are twenty-four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second 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 1.45–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. 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 in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. 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 1.44–1.53 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 1.45–1.53 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 in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the tenth 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 1.37–1.40 Å. In the eleventh 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 1.43–1.52 Å. In the twelfth 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 1.42–1.57 Å. In the thirteenth 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 1.45–1.54 Å. In the fourteenth 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 1.43–1.54 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the sixteenth 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 1.37–1.41 Å. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the eighteenth 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 1.45–1.55 Å. In the nineteenth 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 1.43–1.53 Å. In the twentieth 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 1.37–1.40 Å. In the twenty-first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the twenty-second 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 1.43–1.52 Å. In the twenty-third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.65 Å. In the twenty-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. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.78 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.76 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the second O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two B atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Fe and two B atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and two B atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-fourth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirty-fifth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-eighth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the forty-third O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the forty-fourth O site, O is bonded in a 3-coordinate geometry to one Li and two B atoms. In the forty-fifth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Fe and two B atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the forty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb10S(ClO3)4 by Materials Project

Pb10S(O3Cl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.34 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.39 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Pb–Cl bond lengths. In the third Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.82 Å. The Pb–Cl bond length is 3.13 Å. In the fourth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.52 Å. In the fifth Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.54 Å. There are a spread of Pb–Cl bond distances ranging from 3.10–3.44 Å. In the sixth Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.56 Å. There are a spread of Pb–Cl bond distances ranging from 2.94–3.32 Å. In the seventh Pb3+ site, Pb3+ is bonded in a 2-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Pb–O bond lengths. There are one shorter (3.00 Å) and one longer (3.34 Å) Pb–Cl bond lengths. In the eighth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.98 Å. In the ninth Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.63 Å. The Pb–Cl bond length is 2.92 Å. In the tenth Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.31 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb3+ and one Cl1- atom. The O–Cl bond length is 3.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb3(ClO2)2 by Materials Project

CuPb3(O2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.33–3.42 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.08–3.41 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.24–3.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.55 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb+2.67+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.67+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb4 by Materials Project

La5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing LaPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of La–Pb bond distances ranging from 3.26–3.47 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of La–Pb bond distances ranging from 3.36–4.10 Å. In the third La site, La is bonded to six Pb atoms to form a mixture of corner and face-sharing LaPb6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of La–Pb bond distances ranging from 3.33–3.50 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight La and one Pb atom. The Pb–Pb bond length is 3.21 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight La and one Pb atom. In the third Pb site, Pb is bonded in a 7-coordinate geometry to eight La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3NaPb4 by Materials Project

Cs3NaPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.90–4.30 Å. In the second 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 4.28–4.40 Å. Na is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.33 Å) and four longer (3.40 Å) Na–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to five Cs, two equivalent Na, and three Pb atoms. There are two shorter (3.17 Å) and one longer (3.33 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Na, and three Pb atoms. The Pb–Pb bond length is 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi32P10Pb3O76 by Materials Project

Pb3Bi32P10O76 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.87 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.67 Å) Pb–O bond lengths. There are seventeen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.45 Å. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.61 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.41 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.77 Å. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.70 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.79 Å. In the eighth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.55 Å. In the ninth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.80 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.70 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.64 Å. In the twelfth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. In the thirteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the fourteenth Bi site, Bi is bonded to six O atoms to form distorted BiO6 pentagonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.57 Å. In the fifteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.58 Å. In the sixteenth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the seventeenth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.83 Å. There are five 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 BiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Pb and two Bi atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Pb and three Bi atoms. In the third O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb tetrahedra that share corners with three OBi3Pb tetrahedra and an edgeedge with one OBi2Pb2 tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to two Bi and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Pb and three Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Bi and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted tetrahedral geometry to four Bi atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-third O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb tetrahedra that share corners with three OBi2Pb2 tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, edges with two OBi2Pb2 tetrahedra, and an edgeedge with one OBi3Pb trigonal pyramid. In the twenty-fourth O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb trigonal pyramids that share corners with three OBi3Pb tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, and edges with three OBi2Pb2 tetrahedra. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-seventh O site, O is bonded to two Pb and two Bi atoms to form a mixture of distorted corner and edge-sharing OBi2Pb2 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Pb and three Bi atoms. In the thirtieth O site, O is bonded to two Pb and two Bi atoms to form OBi2Pb2 tetrahedra that share corners with four OBi3Pb tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, edges with three OBi2Pb2 tetrahedra, and an edgeedge with one OBi3Pb trigonal pyramid. In the thirty-first O site, O is bonded in a 4-coordinate geometry to one Pb and three Bi atoms. In the thirty-second O site, O is bonded in a single-bond geometry to two Bi and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to four Bi atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one Bi and one P atom. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Pb4 by Materials Project

Nd5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing NdPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nd–Pb bond distances ranging from 3.20–3.41 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Nd–Pb bond distances ranging from 3.27–3.99 Å. In the third Nd site, Nd is bonded to six Pb atoms to form a mixture of corner and face-sharing NdPb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Nd–Pb bond distances ranging from 3.23–3.39 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Nd and one Pb atom. The Pb–Pb bond length is 3.23 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight Nd atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Nd and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlPbOF8 by Materials Project

Ca2AlPbOF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to one O and seven F atoms. The Ca–O bond length is 2.48 Å. There are a spread of Ca–F bond distances ranging from 2.28–2.57 Å. In the third Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.69 Å. In the fourth Ca site, Ca is bonded in a distorted body-centered cubic geometry to one O and seven F atoms. The Ca–O bond length is 2.50 Å. There are a spread of Ca–F bond distances ranging from 2.33–2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with three equivalent PbO2F3 square pyramids. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. In the second Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PbO2F3 square pyramid. The Al–O bond length is 1.92 Å. There are a spread of Al–F bond distances ranging from 1.82–1.90 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to two O and three F atoms to form PbO2F3 square pyramids that share corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are one shorter (1.98 Å) and one longer (2.02 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.22–2.43 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to one O and four F atoms. The Pb–O bond length is 2.60 Å. There are a spread of Pb–F bond distances ranging from 2.31–2.56 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Pb atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and two Pb atoms. There are sixteen inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F site, F is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the fifth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the sixth F site, F is bonded in a 2-coordinate geometry to two Ca and one Al atom. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the thirteenth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the fourteenth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the fifteenth F site, F is bonded in a trigonal planar geometry to two Ca and one Pb atom. In the sixteenth F site, F is bonded in a 1-coordinate geometry to one Al and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPb by Materials Project

PbIn1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent In sites. In the first In site, In is bonded to six equivalent Pb atoms to form distorted InPb6 cuboctahedra that share corners with six InPb6 cuboctahedra, corners with twelve equivalent PbIn6Pb6 cuboctahedra, edges with twelve InPb6 cuboctahedra, and edges with twelve equivalent PbIn6Pb6 cuboctahedra. All In–Pb bond lengths are 3.49 Å. In the second In site, In is bonded to six Pb atoms to form distorted InPb6 cuboctahedra that share corners with six InPb6 cuboctahedra, corners with fourteen PbIn6Pb6 cuboctahedra, edges with twelve InPb6 cuboctahedra, edges with fourteen PbIn6Pb6 cuboctahedra, and faces with two equivalent PbIn6Pb10 cuboctahedra. All In–Pb bond lengths are 3.49 Å. In the third In site, In is bonded to six Pb atoms to form distorted InPb6 cuboctahedra that share corners with six InPb6 cuboctahedra, corners with fourteen PbIn6Pb6 cuboctahedra, edges with twelve InPb6 cuboctahedra, edges with fourteen PbIn6Pb6 cuboctahedra, and faces with two equivalent PbIn6Pb10 cuboctahedra. All In–Pb bond lengths are 3.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six In and six equivalent Pb atoms to form distorted PbIn6Pb6 cuboctahedra that share corners with twelve InPb6 cuboctahedra, corners with twelve PbIn6Pb6 cuboctahedra, edges with twelve InPb6 cuboctahedra, edges with twelve PbIn6Pb6 cuboctahedra, and faces with six equivalent PbIn6Pb6 cuboctahedra. All Pb–Pb bond lengths are 3.51 Å. In the second Pb site, Pb is bonded to six In and ten equivalent Pb atoms to form distorted PbIn6Pb10 cuboctahedra that share corners with twelve PbIn6Pb6 cuboctahedra, corners with sixteen InPb6 cuboctahedra, edges with sixteen InPb6 cuboctahedra, edges with sixteen PbIn6Pb6 cuboctahedra, faces with four InPb6 cuboctahedra, and faces with sixteen equivalent PbIn6Pb10 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.51–7.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Pb4 by Materials Project

Pr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing PrPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Pr–Pb bond distances ranging from 3.23–3.44 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.30–4.04 Å. In the third Pr site, Pr is bonded to six Pb atoms to form a mixture of corner and face-sharing PrPb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Pr–Pb bond distances ranging from 3.26–3.43 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom. The Pb–Pb bond length is 3.24 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Pr atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Pb4Au by Materials Project

Cs3AuPb4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to one Au and eight Pb atoms. The Cs–Au bond length is 3.70 Å. There are a spread of Cs–Pb bond distances ranging from 3.97–4.38 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and eight Pb atoms. Both Cs–Au bond lengths are 3.89 Å. There are a spread of Cs–Pb bond distances ranging from 4.05–4.39 Å. Au is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. All Au–Pb bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. There are two shorter (3.12 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. The Pb–Pb bond length is 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlPb)3 by Materials Project

La2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Pb atoms to form LaTl6Pb6 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with six equivalent LaTl6Pb6 cuboctahedra, and faces with six PbLa4Tl6Pb2 cuboctahedra. There are two shorter (3.46 Å) and four longer (3.51 Å) La–Tl bond lengths. There are two shorter (3.45 Å) and four longer (3.51 Å) La–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with sixteen PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent PbLa4Tl6Pb2 cuboctahedra, edges with twelve TlLa4Pb4 cuboctahedra, faces with two equivalent PbLa4Tl4Pb4 cuboctahedra, and faces with four equivalent TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Pb atoms to form TlLa4Pb8 cuboctahedra that share corners with twelve TlLa4Pb8 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb8 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.51 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with eight equivalent TlLa4Pb8 cuboctahedra, corners with eight equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, and faces with six TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, six Tl, and two equivalent Pb atoms to form distorted PbLa4Tl6Pb2 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent PbLa4Tl4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Tl, and four equivalent Pb atoms to form distorted PbLa4Tl4Pb4 cuboctahedra that share corners with four equivalent PbLa4Tl4Pb4 cuboctahedra, corners with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb4 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiPb4 by Materials Project

Cs3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.06–4.45 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.21 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.16 Å) and four longer (3.26 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to five Cs, two equivalent Li, and three Pb atoms. There are two shorter (3.14 Å) and one longer (3.25 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Li, and three Pb atoms. The Pb–Pb bond length is 3.10 Å.

36 MATERIALS SCIENCE↗
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Materials Data on FePb2Cl3O5 by Materials Project

FePb2O5Cl3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one FePb2O5Cl3 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with two equivalent PbCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four O and two Cl atoms to form distorted PbCl2O4 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. There are one shorter (2.47 Å) and one longer (2.57 Å) Pb–Cl bond lengths. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.51 Å. There are one shorter (2.51 Å) and one longer (2.87 Å) Pb–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one Pb atom. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Fe and one Pb atom. In the fifth O site, O is bonded in a water-like geometry to two Pb atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4Pb8Cl6O11 by Materials Project

Pb8OCl6(As2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.12–3.33 Å. In the second Pb2+ site, Pb2+ 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 2.40–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Pb–O bond lengths are 2.29 Å. There are a spread of Pb–Cl bond distances ranging from 2.77–3.65 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.63–3.41 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.40–2.88 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.20–2.88 Å. The Pb–Cl bond length is 2.93 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.13–2.68 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Pb–Cl bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.26 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.75–3.53 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb2+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms.

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