Materials Data on Y2(InPb)3 by Materials Project

Abstract

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.