Materials Data on In2SnPb by Materials Project

Abstract

In2PbSn crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to eight In and four equivalent Sn atoms to form distorted InIn8Sn4 cuboctahedra that share corners with four equivalent InIn8Sn4 cuboctahedra, corners with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent PbIn4Sn4Pb4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.52 Å) In–In bond lengths. All In–Sn bond lengths are 3.51 Å. In the second In site, In is bonded to eight In and four equivalent Pb atoms to form distorted InIn8Pb4 cuboctahedra that share corners with four equivalent InIn8Pb4 cuboctahedra, corners with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent SnIn4Sn4Pb4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. All In–In bond lengths are 3.30 Å. All In–Pb bond lengths are 3.57 Å. Pb is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form PbIn4Sn4Pb4 cuboctahedra that share corners with four equivalent PbIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent PbIn4Sn4Pb4 cuboctahedra. All Pb–Pb bond lengths are 3.30 Å. All Pb–Sn bond lengths are 3.54 Å. Sn is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form SnIn4Sn4Pb4 cuboctahedra that share corners with four equivalent SnIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent SnIn4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.30 Å.