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DOE OSTI2020

Materials Data on ZnPb3 by Materials Project

ZnPb3 is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Pb atoms to form distorted ZnPb12 cuboctahedra that share corners with six equivalent ZnPb12 cuboctahedra, corners with twelve equivalent PbZn4Pb8 cuboctahedra, edges with eighteen equivalent PbZn4Pb8 cuboctahedra, faces with eight equivalent ZnPb12 cuboctahedra, and faces with twelve equivalent PbZn4Pb8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.43 Å) Zn–Pb bond lengths. Pb is bonded to four equivalent Zn and eight equivalent Pb atoms to form distorted PbZn4Pb8 cuboctahedra that share corners with four equivalent ZnPb12 cuboctahedra, corners with fourteen equivalent PbZn4Pb8 cuboctahedra, edges with six equivalent ZnPb12 cuboctahedra, edges with twelve equivalent PbZn4Pb8 cuboctahedra, faces with four equivalent ZnPb12 cuboctahedra, and faces with sixteen equivalent PbZn4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.35–3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPb by Materials Project

SnPb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pb is bonded to six equivalent Pb and six equivalent Sn atoms to form PbSn6Pb6 cuboctahedra that share corners with twelve equivalent SnPb6 cuboctahedra, corners with eighteen equivalent PbSn6Pb6 cuboctahedra, edges with six equivalent PbSn6Pb6 cuboctahedra, edges with twelve equivalent SnPb6 cuboctahedra, and faces with eight equivalent PbSn6Pb6 cuboctahedra. All Pb–Pb bond lengths are 3.48 Å. All Pb–Sn bond lengths are 3.49 Å. Sn is bonded to six equivalent Pb atoms to form distorted SnPb6 cuboctahedra that share corners with twelve equivalent PbSn6Pb6 cuboctahedra, corners with twelve equivalent SnPb6 cuboctahedra, edges with six equivalent SnPb6 cuboctahedra, edges with twelve equivalent PbSn6Pb6 cuboctahedra, and faces with two equivalent SnPb6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPb3 by Materials Project

Pb3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded in a 10-coordinate geometry to eight equivalent Pb and two equivalent P atoms. There are a spread of Pb–Pb bond distances ranging from 3.26–3.49 Å. Both Pb–P bond lengths are 3.35 Å. P is bonded in a 6-coordinate geometry to six 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 hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Pb atoms to form AgPb12 cuboctahedra that share corners with six equivalent AgPb12 cuboctahedra, corners with twelve equivalent PbAg4Pb8 cuboctahedra, edges with eighteen equivalent PbAg4Pb8 cuboctahedra, faces with eight equivalent AgPb12 cuboctahedra, and faces with twelve equivalent PbAg4Pb8 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.45 Å) Ag–Pb bond lengths. Pb is bonded to four equivalent Ag and eight equivalent Pb atoms to form distorted PbAg4Pb8 cuboctahedra that share corners with four equivalent AgPb12 cuboctahedra, corners with fourteen equivalent PbAg4Pb8 cuboctahedra, edges with six equivalent AgPb12 cuboctahedra, edges with twelve equivalent PbAg4Pb8 cuboctahedra, faces with four equivalent AgPb12 cuboctahedra, and faces with sixteen equivalent PbAg4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.36–3.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Pb by Materials Project

Hf5Pb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Hf atoms to form HfHf12 cuboctahedra that share corners with four equivalent PbHf8Pb4 cuboctahedra, corners with eight equivalent HfHf12 cuboctahedra, edges with four equivalent PbHf8Pb4 cuboctahedra, edges with twenty HfHf12 cuboctahedra, a faceface with one PbHf8Pb4 cuboctahedra, and faces with seventeen HfHf12 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.11–3.20 Å. In the second Hf site, Hf is bonded to eight Hf and four equivalent Pb atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with twelve HfHf8Pb4 cuboctahedra, edges with eight equivalent PbHf8Pb4 cuboctahedra, edges with sixteen HfHf12 cuboctahedra, faces with four equivalent PbHf8Pb4 cuboctahedra, and faces with fourteen HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.20 Å. All Hf–Pb bond lengths are 3.33 Å. In the third Hf site, Hf is bonded to twelve Hf atoms to form HfHf12 cuboctahedra that share corners with twelve HfHf8Pb4 cuboctahedra, edges with twenty-four HfHf12 cuboctahedra, and faces with eighteen HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.20 Å. Pb is bonded to eight equivalent Hf and four equivalent Pb atoms to form distorted PbHf8Pb4 cuboctahedra that share corners with four equivalent PbHf8Pb4 cuboctahedra, corners with eight equivalent HfHf12 cuboctahedra, edges with twenty-four HfHf12 cuboctahedra, faces with eight equivalent PbHf8Pb4 cuboctahedra, and faces with ten HfHf12 cuboctahedra. All Pb–Pb bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPb3 by Materials Project

TaPb3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Pb atoms to form TaPb12 cuboctahedra that share corners with six equivalent TaPb12 cuboctahedra, corners with twelve equivalent PbTa4Pb8 cuboctahedra, edges with eighteen equivalent PbTa4Pb8 cuboctahedra, faces with eight equivalent TaPb12 cuboctahedra, and faces with twelve equivalent PbTa4Pb8 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.33 Å) Ta–Pb bond lengths. Pb is bonded to four equivalent Ta and eight equivalent Pb atoms to form distorted PbTa4Pb8 cuboctahedra that share corners with four equivalent TaPb12 cuboctahedra, corners with fourteen equivalent PbTa4Pb8 cuboctahedra, edges with six equivalent TaPb12 cuboctahedra, edges with twelve equivalent PbTa4Pb8 cuboctahedra, faces with four equivalent TaPb12 cuboctahedra, and faces with sixteen equivalent PbTa4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.18–3.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BP5(Pb3O10)2 by Materials Project

BP5(Pb3O10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.02 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.98 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.01 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.15 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.14 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPb3 by Materials Project

Pb3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded to eight equivalent Pb and four equivalent Sn atoms to form distorted PbSn4Pb8 cuboctahedra that share corners with four equivalent SnPb12 cuboctahedra, corners with fourteen equivalent PbSn4Pb8 cuboctahedra, edges with six equivalent SnPb12 cuboctahedra, edges with twelve equivalent PbSn4Pb8 cuboctahedra, faces with four equivalent SnPb12 cuboctahedra, and faces with sixteen equivalent PbSn4Pb8 cuboctahedra. There are two shorter (3.44 Å) and six longer (3.55 Å) Pb–Pb bond lengths. There are two shorter (3.50 Å) and two longer (3.51 Å) Pb–Sn bond lengths. Sn is bonded to twelve equivalent Pb atoms to form SnPb12 cuboctahedra that share corners with six equivalent SnPb12 cuboctahedra, corners with twelve equivalent PbSn4Pb8 cuboctahedra, edges with eighteen equivalent PbSn4Pb8 cuboctahedra, faces with eight equivalent SnPb12 cuboctahedra, and faces with twelve equivalent PbSn4Pb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3 by Materials Project

Pb3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded to eight equivalent Pb and four equivalent Te atoms to form distorted PbTe4Pb8 cuboctahedra that share corners with four equivalent TePb12 cuboctahedra, corners with fourteen equivalent PbTe4Pb8 cuboctahedra, edges with six equivalent TePb12 cuboctahedra, edges with twelve equivalent PbTe4Pb8 cuboctahedra, faces with four equivalent TePb12 cuboctahedra, and faces with sixteen equivalent PbTe4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.52–3.62 Å. There are two shorter (3.53 Å) and two longer (3.61 Å) Pb–Te bond lengths. Te is bonded to twelve equivalent Pb atoms to form distorted TePb12 cuboctahedra that share corners with six equivalent TePb12 cuboctahedra, corners with twelve equivalent PbTe4Pb8 cuboctahedra, edges with eighteen equivalent PbTe4Pb8 cuboctahedra, faces with eight equivalent TePb12 cuboctahedra, and faces with twelve equivalent PbTe4Pb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As3P3Pb10(ClO12)2 by Materials Project

Pb10As3P3(O12Cl)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.65 Å. Both Pb–Cl bond lengths are 3.19 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.18 Å. Both Pb–Cl bond lengths are 3.17 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb2 by Materials Project

MgPb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten equivalent Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.35–3.53 Å. Pb is bonded in a 12-coordinate geometry to five equivalent Mg and seven equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.42–3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Pb2O5 by Materials Project

B2Pb2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.69 Å. In the second 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 2.33–2.91 Å. In the third 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 2.26–2.91 Å. In the fourth 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 2.31–3.13 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.08 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.42 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3(ClO2)2 by Materials Project

Pb3Te(O2Cl)2 is Hazelwoodite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.54 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.48 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.43 Å. There are two shorter (3.36 Å) and two longer (3.41 Å) Pb–Cl bond lengths. Te4+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.03 Å. O2- is bonded to three Pb2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP3(Pb3O8)2 by Materials Project

VP3(Pb3O8)2 crystallizes in the triclinic P1 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 1.72–1.77 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.38 Å) and one longer (2.44 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.96 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen 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 in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. 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 distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2Nb2(PbO3)5 by Materials Project

MgTi2Nb2(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mg–O bond distances ranging from 2.06–2.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.42 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Nb–O bond distances ranging from 1.95–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Nb–O bond distances ranging from 1.87–2.44 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.95 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.19 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.95 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.93 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Pb by Materials Project

In4Pb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to nine In and three equivalent Pb atoms. There are a spread of In–In bond distances ranging from 3.32–3.59 Å. There are two shorter (3.54 Å) and one longer (3.67 Å) In–Pb bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to eleven In atoms. There are a spread of In–In bond distances ranging from 3.32–3.45 Å. Pb is bonded in a 12-coordinate geometry to six equivalent In and six equivalent Pb atoms. There are four shorter (3.32 Å) and two longer (3.44 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPb2 by Materials Project

PrPb2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PrPb2 sheets oriented in the (0, 0, 1) direction. Pr is bonded to four equivalent Pr and eight equivalent Pb atoms to form a mixture of face and corner-sharing PrPr4Pb8 cuboctahedra. All Pr–Pr bond lengths are 3.37 Å. All Pr–Pb bond lengths are 3.59 Å. Pb is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb3 by Materials Project

CuPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Pb atoms to form CuPb12 cuboctahedra that share corners with twelve equivalent CuPb12 cuboctahedra, edges with twenty-four equivalent PbCu4Pb8 cuboctahedra, faces with six equivalent CuPb12 cuboctahedra, and faces with twelve equivalent PbCu4Pb8 cuboctahedra. All Cu–Pb bond lengths are 3.37 Å. Pb is bonded to four equivalent Cu and eight equivalent Pb atoms to form distorted PbCu4Pb8 cuboctahedra that share corners with twelve 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 equivalent PbCu4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗