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DOE OSTI2020

Materials Data on SbPb3 by Materials Project

Pb3Sb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with six equivalent PbPb12 cuboctahedra, corners with twelve equivalent SbSb6Pb6 cuboctahedra, edges with eighteen PbPb12 cuboctahedra, faces with two equivalent SbSb6Pb6 cuboctahedra, and faces with eighteen PbPb12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.59 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to nine Pb and three equivalent Sb atoms to form distorted PbSb3Pb9 cuboctahedra that share corners with eighteen equivalent PbSb3Pb9 cuboctahedra, edges with six equivalent SbSb6Pb6 cuboctahedra, edges with twelve PbPb12 cuboctahedra, faces with six equivalent SbSb6Pb6 cuboctahedra, and faces with fourteen PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.46 Å. All Pb–Sb bond lengths are 3.51 Å. Sb is bonded to six equivalent Pb and six equivalent Sb atoms to form distorted SbSb6Pb6 cuboctahedra that share corners with six equivalent SbSb6Pb6 cuboctahedra, corners with twelve equivalent PbPb12 cuboctahedra, edges with six equivalent SbSb6Pb6 cuboctahedra, edges with twelve equivalent PbSb3Pb9 cuboctahedra, faces with six equivalent SbSb6Pb6 cuboctahedra, and faces with fourteen PbPb12 cuboctahedra. All Sb–Sb bond lengths are 3.46 Å.

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Materials Data on La3Rh4Pb13 by Materials Project

La3Rh4Pb13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Pb atoms. All La–Rh bond lengths are 3.61 Å. There are four shorter (3.57 Å) and eight longer (3.59 Å) La–Pb bond lengths. Rh is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.79 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to three equivalent La, two equivalent Rh, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.52 Å. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Pb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pb3Se2(IO3)2 by Materials Project

Pb3(SeO3)2I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.84 Å. Both Pb–I bond lengths are 3.40 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 5-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.82 Å. There are a spread of Pb–I bond distances ranging from 3.28–3.59 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.33+, one Se2+, and two equivalent I1- atoms. There are one shorter (3.42 Å) and one longer (3.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. I1- is bonded in a 6-coordinate geometry to four Pb+3.33+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HgPb4 by Materials Project

HgPb4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a distorted hexagonal planar geometry to six equivalent Pb atoms. All Hg–Pb bond lengths are 3.42 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Hg and three equivalent Pb atoms. All Pb–Pb bond lengths are 3.62 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing PbPb12 cuboctahedra. There are six shorter (3.52 Å) and three longer (3.61 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on PdPb3 by Materials Project

PdPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Pb atoms to form PdPb12 cuboctahedra that share corners with four equivalent PdPb12 cuboctahedra, corners with eight equivalent PbPd4Pb8 cuboctahedra, edges with eight equivalent PdPb12 cuboctahedra, edges with sixteen equivalent PbPd4Pb8 cuboctahedra, faces with four equivalent PdPb12 cuboctahedra, and faces with fourteen PbPd4Pb8 cuboctahedra. There are eight shorter (3.32 Å) and four longer (3.40 Å) Pd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Pd and eight equivalent Pb atoms to form PbPd4Pb8 cuboctahedra that share corners with four equivalent PbPd4Pb8 cuboctahedra, corners with eight equivalent PdPb12 cuboctahedra, edges with twenty-four PbPd4Pb8 cuboctahedra, faces with six equivalent PdPb12 cuboctahedra, and faces with twelve PbPd4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.32 Å. In the second Pb site, Pb is bonded to four equivalent Pd and eight Pb atoms to form PbPd4Pb8 cuboctahedra that share corners with twelve equivalent PbPd4Pb8 cuboctahedra, edges with eight equivalent PdPb12 cuboctahedra, edges with sixteen PbPd4Pb8 cuboctahedra, faces with four equivalent PdPb12 cuboctahedra, and faces with fourteen PbPd4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Al3Si3Pb2O13 by Materials Project

Al3Pb2Si3O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.77 Å) and two longer (1.82 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.11 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 2.46–2.78 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Pb, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al, one Pb, and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to two Pb and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Al, one Pb, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Al, two Pb, and one Si atom. In the ninth O site, O is bonded in a distorted water-like geometry to two equivalent Al and one Pb atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y2(InPb)3 by Materials Project

Y2(InPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y is bonded to six In and six Pb atoms to form YIn6Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with six equivalent YIn6Pb6 cuboctahedra, and faces with six InY4In2Pb6 cuboctahedra. There are two shorter (3.39 Å) and four longer (3.40 Å) Y–In bond lengths. There are two shorter (3.37 Å) and four longer (3.38 Å) Y–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y, two equivalent In, and six Pb atoms to form distorted InY4In2Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent InY4In2Pb6 cuboctahedra, edges with four equivalent InY4In4Pb4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. Both In–In bond lengths are 3.36 Å. There are two shorter (3.37 Å) and four longer (3.40 Å) In–Pb bond lengths. In the second In site, In is bonded to four equivalent Y, four equivalent In, and four equivalent Pb atoms to form distorted InY4In4Pb4 cuboctahedra that share corners with four equivalent InY4In4Pb4 cuboctahedra, corners with eight equivalent PbY4In4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In4 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. All In–Pb bond lengths are 3.40 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with sixteen InY4In2Pb6 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent InY4In2Pb6 cuboctahedra, edges with twelve PbY4In4 cuboctahedra, faces with two equivalent InY4In4Pb4 cuboctahedra, and faces with four equivalent PbY4In4 cuboctahedra. In the second Pb site, Pb is bonded to four equivalent Y and eight In atoms to form PbY4In8 cuboctahedra that share corners with twelve PbY4In8 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In8 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. In the third Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with eight equivalent InY4In2Pb6 cuboctahedra, corners with eight equivalent PbY4In8 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, and faces with six PbY4In4 cuboctahedra.

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Materials Data on SbPb4 by Materials Project

Pb4Sb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Pb and three equivalent Sb atoms. All Pb–Pb bond lengths are 3.62 Å. All Pb–Sb bond lengths are 3.37 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing PbPb12 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.56 Å) Pb–Pb bond lengths. Sb is bonded in a distorted hexagonal planar geometry to six equivalent Pb atoms.

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Materials Data on Eu3Rh4Pb13 by Materials Project

Eu3Rh4Pb13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Pb atoms. All Eu–Rh bond lengths are 3.62 Å. There are four shorter (3.57 Å) and eight longer (3.61 Å) Eu–Pb bond lengths. Rh is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.79 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to three equivalent Eu, two equivalent Rh, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.51 Å. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Pb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AlPb3 by Materials Project

AlPb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al is bonded in a 12-coordinate geometry to twelve Pb atoms. There are a spread of Al–Pb bond distances ranging from 3.41–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Al and eight equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.38–3.56 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Al and eight Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.36–3.56 Å.

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Materials Data on Pb3NO6 by Materials Project

(PbO)3NO3 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four nitric acid molecules and two PbO sheets oriented in the (0, 0, 1) direction. In each PbO sheet, there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.29 Å) and two longer (2.52 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.29 Å) and two longer (2.50 Å) Pb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O site, O is bonded in a square co-planar geometry to four Pb atoms.

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Materials Data on Pb2Cl3O by Materials Project

Pb2OCl3 crystallizes in the hexagonal P-6 space group. The structure is one-dimensional and consists of one Pb2OCl3 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two equivalent O and four Cl atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.07 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Pb–O bond length is 2.39 Å. There are two shorter (2.84 Å) and two longer (2.99 Å) Pb–Cl bond lengths. O is bonded in a trigonal planar geometry to three Pb atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three Pb atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to two equivalent Pb atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Pb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2(TlPb)3 by Materials Project

Ca2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six Tl and six Pb atoms to form CaTl6Pb6 cuboctahedra that share corners with twelve equivalent CaTl6Pb6 cuboctahedra, edges with twelve TlCa4Tl4Pb4 cuboctahedra, faces with six equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Tl4Pb4 cuboctahedra. There are a spread of Ca–Tl bond distances ranging from 3.47–3.49 Å. There are four shorter (3.47 Å) and two longer (3.49 Å) Ca–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent TlCa4Tl4Pb4 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Pb8 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with eight TlCa4Tl4Pb4 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–Pb bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent Ca and eight Pb atoms to form TlCa4Pb8 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Tl4Pb4 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Pb8 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with ten TlCa4Tl4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.46 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and six Tl atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmPdPb by Materials Project

SmPdPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sm–Pd bond lengths. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are a spread of Sm–Pd bond distances ranging from 3.12–3.19 Å. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Pb atoms. All Pd–Pb bond lengths are 2.96 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sm and six Pb atoms. All Pd–Pb bond lengths are 2.88 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SbPb3S4 by Materials Project

PbSbS2(PbS)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (0, 0, 1) direction and one PbSbS2 sheet oriented in the (0, 0, 1) direction. In the PbS sheet, there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.73–3.05 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.75–3.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb+3.33+ atoms to form a mixture of edge and corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a single-bond geometry to five Pb+3.33+ atoms. In the PbSbS2 sheet, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.70–3.04 Å. Sb2- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb+3.33+ and two equivalent Sb2- atoms. In the second S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb+3.33+ and one Sb2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on As2Pb4S6ICl by Materials Project

Pb4As2S6ICl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, one I1-, and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.26 Å. The Pb–I bond length is 3.50 Å. Both Pb–Cl bond lengths are 3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, two equivalent I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.82–3.26 Å. Both Pb–I bond lengths are 3.67 Å. The Pb–Cl bond length is 3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.86–3.53 Å. The Pb–I bond length is 3.14 Å. The Pb–Cl bond length is 3.53 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.88–3.55 Å. The Pb–I bond length is 3.68 Å. The Pb–Cl bond length is 2.78 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. Cl1- is bonded in a distorted single-bond geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba5Pb3 by Materials Project

Ba5Pb3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Pb atoms to form a mixture of distorted face, edge, and corner-sharing BaPb5 trigonal bipyramids. There are a spread of Ba–Pb bond distances ranging from 3.65–3.88 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to four equivalent Pb atoms. All Ba–Pb bond lengths are 3.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Ba and one Pb atom. The Pb–Pb bond length is 3.11 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GePb3 by Materials Project

Pb3Ge 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 to eight Pb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing PbGe4Pb8 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.47 Å) Pb–Pb bond lengths. All Pb–Ge bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to eight equivalent Pb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing PbGe4Pb8 cuboctahedra. All Pb–Ge bond lengths are 3.45 Å. Ge is bonded in a 12-coordinate geometry to twelve Pb atoms.

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