Materials Data on Ca43Al16Pb13 by Materials Project

Abstract

Ca43Al16Pb13 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are ten inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca, two equivalent Al, and two equivalent Pb atoms. The Ca–Ca bond length is 3.89 Å. Both Ca–Al bond lengths are 3.20 Å. Both Ca–Pb bond lengths are 3.32 Å. In the second Ca site, Ca is bonded to two equivalent Al and three Pb atoms to form distorted CaAl2Pb3 trigonal bipyramids that share corners with two equivalent CaPb6 octahedra, corners with five CaAl2Pb3 trigonal bipyramids, edges with two equivalent CaAl2Pb3 trigonal bipyramids, and faces with four CaAl2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Both Ca–Al bond lengths are 3.24 Å. There are two shorter (3.39 Å) and one longer (3.69 Å) Ca–Pb bond lengths. In the third Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca, two Al, and two equivalent Pb atoms. The Ca–Ca bond length is 3.92 Å. There are one shorter (3.19 Å) and one longer (3.22 Å) Ca–Al bond lengths. Both Ca–Pb bond lengths are 3.33 Å. In the fourth Ca site, Ca is bonded to two Al and three Pb atoms to form distorted CaAl2Pb3 trigonal bipyramids that share corners with two equivalent CaPb6 octahedra, corners with five CaAl2Pb3 trigonal bipyramids, edges with two equivalent CaAl2Pb3 trigonal bipyramids, and faces with four CaAl2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are one shorter (3.24 Å) and one longer (3.25 Å) Ca–Al bond lengths. There are two shorter (3.37 Å) and one longer (3.67 Å) Ca–Pb bond lengths. In the fifth Ca site, Ca is bonded to six Pb atoms to form distorted corner-sharing CaPb6 octahedra. There are three shorter (3.44 Å) and three longer (3.63 Å) Ca–Pb bond lengths. In the sixth Ca site, Ca is bonded in a cuboctahedral geometry to twelve Ca atoms. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to three Al and three Pb atoms. There are one shorter (3.26 Å) and two longer (3.28 Å) Ca–Al bond lengths. There are one shorter (3.25 Å) and two longer (3.37 Å) Ca–Pb bond lengths. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to three Al and three Pb atoms. There are two shorter (3.27 Å) and one longer (3.29 Å) Ca–Al bond lengths. There are two shorter (3.28 Å) and one longer (3.39 Å) Ca–Pb bond lengths. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Pb atoms. All Ca–Al bond lengths are 3.26 Å. All Ca–Pb bond lengths are 3.35 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Pb atoms. All Ca–Al bond lengths are 3.28 Å. All Ca–Pb bond lengths are 3.31 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ca and three Al atoms. There are two shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to six Ca and three Al atoms. There are one shorter (2.70 Å) and two longer (2.72 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to six Ca and three equivalent Al atoms. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Ca and three equivalent Al atoms. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms. In the third Pb site, Pb is bonded in a cuboctahedral geometry to twelve Ca atoms.