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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

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 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↗