DOI: 10.17188/1750250
title: Materials Data on La2(TlPb)3 by Materials Project

description: La2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Pb atoms to form LaTl6Pb6 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with six equivalent LaTl6Pb6 cuboctahedra, and faces with six PbLa4Tl6Pb2 cuboctahedra. There are two shorter (3.46 Å) and four longer (3.51 Å) La–Tl bond lengths. There are two shorter (3.45 Å) and four longer (3.51 Å) La–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with sixteen PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent PbLa4Tl6Pb2 cuboctahedra, edges with twelve TlLa4Pb4 cuboctahedra, faces with two equivalent PbLa4Tl4Pb4 cuboctahedra, and faces with four equivalent TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Pb atoms to form TlLa4Pb8 cuboctahedra that share corners with twelve TlLa4Pb8 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb8 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.51 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with eight equivalent TlLa4Pb8 cuboctahedra, corners with eight equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, and faces with six TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, six Tl, and two equivalent Pb atoms to form distorted PbLa4Tl6Pb2 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent PbLa4Tl4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Tl, and four equivalent Pb atoms to form distorted PbLa4Tl4Pb4 cuboctahedra that share corners with four equivalent PbLa4Tl4Pb4 cuboctahedra, corners with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb4 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra.