Materials Data on In3SnAu12 by Materials Project

Abstract

Au12In3Sn is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms. There are a spread of Au–Au bond distances ranging from 3.00–3.10 Å. Both Au–In bond lengths are 2.94 Å. Both Au–Sn bond lengths are 3.05 Å. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1- and four In3+ atoms. There are a spread of Au–Au bond distances ranging from 3.00–3.06 Å. There are two shorter (2.93 Å) and two longer (3.04 Å) Au–In bond lengths. In the third Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1-, three In3+, and one Sn3+ atom. There are a spread of Au–Au bond distances ranging from 2.99–3.06 Å. There are one shorter (2.91 Å) and two longer (3.04 Å) Au–In bond lengths. The Au–Sn bond length is 2.97 Å. In the fourth Au1- site, Au1- is bonded to eight Au1- and four In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.03 Å. There are a spread of Au–In bond distances ranging from 2.99–3.06 Å. In the fifth Au1- site, Au1- is bonded to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms to form distorted AuIn2Sn2Au8 cuboctahedra that share corners with four equivalent SnAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with six AuIn2Sn2Au8 cuboctahedra, edges with six InAu12 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are one shorter (2.99 Å) and two longer (3.02 Å) Au–Au bond lengths. Both Au–In bond lengths are 2.99 Å. Both Au–Sn bond lengths are 3.07 Å. In the sixth Au1- site, Au1- is bonded to eight Au1- and four In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are one shorter (2.90 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.99–3.07 Å. In the seventh Au1- site, Au1- is bonded to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms to form distorted AuIn2Sn2Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. The Au–Au bond length is 2.94 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Au–In bond lengths. Both Au–Sn bond lengths are 3.00 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent SnAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with twelve AuIn2Sn2Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. In the second In3+ site, In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. Sn3+ is bonded to twelve Au1- atoms to form SnAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuIn2Sn2Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, faces with four equivalent InAu12 cuboctahedra, and faces with eight AuIn2Sn2Au8 cuboctahedra.