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DOE OSTI2020

Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent PbO6 octahedra, and faces with four equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.17 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.15 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.20 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.18 Å) Bi–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to four equivalent Ba and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Bi atoms. In the fourth O site, O is bonded to four equivalent Ba, one Pb, and one Bi atom to form distorted OBa4BiPb octahedra that share corners with fourteen OBa4BiPb octahedra, edges with four equivalent OBa4BiPb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O site, O is bonded to four equivalent Ba and two Pb atoms to form distorted OBa4Pb2 octahedra that share corners with twenty-two OBa4BiPb octahedra, edges with four equivalent OBa4Pb2 octahedra, and faces with eight OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Rh6Pb19 by Materials Project

Nd4Rh6Pb19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Nd–Pb bond distances ranging from 3.29–3.50 Å. Rh is bonded in a 7-coordinate geometry to one Rh and six Pb atoms. The Rh–Rh bond length is 2.87 Å. There are a spread of Rh–Pb bond distances ranging from 2.71–2.92 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Nd and two equivalent Rh atoms. In the second Pb site, Pb is bonded in a tetrahedral geometry to four equivalent Nd atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Nd and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K3LiPb4 by Materials Project

K3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two K3LiPb4 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent K sites. In the first K site, K is bonded in a bent 150 degrees geometry to two equivalent Pb atoms. Both K–Pb bond lengths are 3.74 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Pb atom. The K–Pb bond length is 3.55 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.05 Å) and four longer (3.10 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 two equivalent Li atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to two K and one Li atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuPb3 by Materials Project

CuPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Pb atoms to form CuPb12 cuboctahedra that share corners with four equivalent CuPb12 cuboctahedra, corners with eight equivalent PbCu4Pb8 cuboctahedra, edges with eight equivalent CuPb12 cuboctahedra, edges with sixteen equivalent PbCu4Pb8 cuboctahedra, faces with four equivalent CuPb12 cuboctahedra, and faces with fourteen PbCu4Pb8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.40 Å) Cu–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Cu and eight Pb atoms to form distorted PbCu4Pb8 cuboctahedra that share corners with twelve equivalent PbCu4Pb8 cuboctahedra, edges with eight equivalent CuPb12 cuboctahedra, edges with sixteen PbCu4Pb8 cuboctahedra, faces with four equivalent CuPb12 cuboctahedra, and faces with fourteen PbCu4Pb8 cuboctahedra. There are four shorter (3.33 Å) and four longer (3.40 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to four equivalent Cu and eight equivalent Pb atoms to form PbCu4Pb8 cuboctahedra that share corners with four equivalent PbCu4Pb8 cuboctahedra, corners with eight equivalent CuPb12 cuboctahedra, edges with twenty-four PbCu4Pb8 cuboctahedra, faces with six equivalent CuPb12 cuboctahedra, and faces with twelve PbCu4Pb8 cuboctahedra.

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Materials Data on V2Pb14Cl4O17 by Materials Project

V2Pb14O17Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. There are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.51 Å. There are a spread of Pb–Cl bond distances ranging from 3.42–3.55 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.83 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.41 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.22–3.64 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.55 Å. There are a spread of Pb–Cl bond distances ranging from 3.35–3.72 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.02 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms.

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Materials Data on LaThPb6 by Materials Project

ThLaPb6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Pb atoms to form ThPb12 cuboctahedra that share corners with four equivalent ThPb12 cuboctahedra, corners with eight equivalent LaPb12 cuboctahedra, faces with two equivalent LaPb12 cuboctahedra, and faces with four equivalent ThPb12 cuboctahedra. There are four shorter (3.48 Å) and eight longer (3.51 Å) Th–Pb bond lengths. La is bonded to twelve Pb atoms to form LaPb12 cuboctahedra that share corners with four equivalent LaPb12 cuboctahedra, corners with eight equivalent ThPb12 cuboctahedra, faces with two equivalent ThPb12 cuboctahedra, and faces with four equivalent LaPb12 cuboctahedra. There are four shorter (3.48 Å) and eight longer (3.54 Å) La–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a square co-planar geometry to four equivalent La atoms. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Th atoms. In the third Pb site, Pb is bonded in a distorted square co-planar geometry to two equivalent Th and two equivalent La atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La5ZnPb3 by Materials Project

La5ZnPb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to two equivalent Zn and five Pb atoms to form a mixture of distorted edge, corner, and face-sharing LaZn2Pb5 pentagonal bipyramids. Both La–Zn bond lengths are 3.17 Å. There are a spread of La–Pb bond distances ranging from 3.32–3.63 Å. In the second La site, La is bonded to two equivalent Zn and five Pb atoms to form a mixture of distorted edge, corner, and face-sharing LaZn2Pb5 pentagonal bipyramids. Both La–Zn bond lengths are 3.16 Å. There are a spread of La–Pb bond distances ranging from 3.32–3.63 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pb atoms. There are four shorter (3.53 Å) and two longer (3.55 Å) La–Pb bond lengths. Zn is bonded to six La atoms to form face-sharing ZnLa6 octahedra. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine La atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Rh6Pb19 by Materials Project

Y4Rh6Pb19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.26–3.56 Å. Rh is bonded in a 7-coordinate geometry to one Rh and six Pb atoms. The Rh–Rh bond length is 2.81 Å. There are a spread of Rh–Pb bond distances ranging from 2.73–2.94 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Rh atoms. In the second Pb site, Pb is bonded in a distorted tetrahedral geometry to four equivalent Y atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb3O by Materials Project

La5Pb3O crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted single-bond geometry to five Pb and one O atom. There are a spread of La–Pb bond distances ranging from 3.38–3.66 Å. The La–O bond length is 2.38 Å. In the second La site, La is bonded in a distorted single-bond geometry to five Pb and one O atom. There are a spread of La–Pb bond distances ranging from 3.37–3.65 Å. The La–O bond length is 2.38 Å. In the third La site, La is bonded to six Pb atoms to form distorted corner-sharing LaPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of La–Pb bond distances ranging from 3.38–3.81 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight La atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to ten La atoms. O is bonded in a tetrahedral geometry to four La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPb3 by Materials Project

AlPb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Al is bonded in a 12-coordinate geometry to four equivalent Pb atoms. All Al–Pb bond lengths are 3.41 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Pb atoms. All Pb–Pb bond lengths are 3.48 Å. In the second Pb site, Pb is bonded to four equivalent Al and eight equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing PbAl4Pb8 cuboctahedra.

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Materials Data on Pb3O by Materials Project

OPb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four water molecules and one Pb framework. In the Pb framework, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Pb atoms. All Pb–Pb bond lengths are 3.19 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LiPb4 by Materials Project

Rb3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a bent 150 degrees geometry to two equivalent Pb atoms. Both Rb–Pb bond lengths are 3.87 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.71–4.23 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.10 Å) and four longer (3.16 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 four equivalent Rb and two equivalent Li atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to four Rb and one Li atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(PbCl4)2 by Materials Project

K3(PbCl4)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.20–3.25 Å. In the second K site, K is bonded to six Cl atoms to form KCl6 octahedra that share edges with four KCl6 octahedra and edges with four PbCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.08–3.28 Å. In the third K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.15–3.25 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.85–2.98 Å. In the second Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.72–2.82 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to three K and one Pb atom. In the second Cl site, Cl is bonded to three K and one Pb atom to form corner-sharing ClK3Pb trigonal pyramids. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Pb atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Pb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PPb3 by Materials Project

Pb3P crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to eight Pb atoms. There are four shorter (3.24 Å) and four longer (3.53 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to eight equivalent Pb and four equivalent P atoms to form a mixture of distorted edge, face, and corner-sharing PbP4Pb8 cuboctahedra. All Pb–P bond lengths are 3.24 Å. P is bonded in a square co-planar geometry to four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HgPb3 by Materials Project

HgPb3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hg is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Hg–Pb bond lengths are 3.37 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to four equivalent Hg and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.45 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca4Rh6Pb19 by Materials Project

Ca4Rh6Pb19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ca is bonded in a distorted q6 geometry to ten Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.34–3.58 Å. Rh is bonded in a 7-coordinate geometry to one Rh and six Pb atoms. The Rh–Rh bond length is 2.81 Å. There are a spread of Rh–Pb bond distances ranging from 2.71–2.87 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Rh atoms. In the second Pb site, Pb is bonded in a tetrahedral geometry to four equivalent Ca atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPb3 by Materials Project

CoPb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Co–Pb bond lengths are 3.20 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four equivalent Co and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.20 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPb3 by Materials Project

AgPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Pb atoms to form AgPb12 cuboctahedra that share corners with four equivalent AgPb12 cuboctahedra, corners with eight equivalent PbAg4Pb8 cuboctahedra, edges with eight equivalent AgPb12 cuboctahedra, edges with sixteen equivalent PbAg4Pb8 cuboctahedra, faces with four equivalent AgPb12 cuboctahedra, and faces with fourteen PbAg4Pb8 cuboctahedra. There are eight shorter (3.41 Å) and four longer (3.47 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Ag and eight Pb atoms to form distorted PbAg4Pb8 cuboctahedra that share corners with twelve equivalent PbAg4Pb8 cuboctahedra, edges with eight equivalent AgPb12 cuboctahedra, edges with sixteen PbAg4Pb8 cuboctahedra, faces with four equivalent AgPb12 cuboctahedra, and faces with fourteen PbAg4Pb8 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.47 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to four equivalent Ag and eight equivalent Pb atoms to form PbAg4Pb8 cuboctahedra that share corners with four equivalent PbAg4Pb8 cuboctahedra, corners with eight equivalent AgPb12 cuboctahedra, edges with twenty-four PbAg4Pb8 cuboctahedra, faces with six equivalent AgPb12 cuboctahedra, and faces with twelve PbAg4Pb8 cuboctahedra.

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