Materials Data on In3Au10 by Materials Project

Abstract

Au10In3 is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are ten inequivalent Au+0.70- sites. In the first Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.06 Å. There are three shorter (2.98 Å) and one longer (3.10 Å) Au–In bond lengths. In the second Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.97–3.06 Å. There are a spread of Au–In bond distances ranging from 2.98–3.10 Å. In the third Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are one shorter (3.02 Å) and one longer (3.06 Å) Au–Au bond lengths. There are three shorter (2.98 Å) and one longer (3.10 Å) Au–In bond lengths. In the fourth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.05 Å. There are a spread of Au–In bond distances ranging from 2.97–3.03 Å. In the fifth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.05 Å. There are a spread of Au–In bond distances ranging from 2.97–3.02 Å. In the sixth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.04 Å. There are a spread of Au–In bond distances ranging from 2.97–3.03 Å. In the seventh Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.01 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and one longer (3.05 Å) Au–In bond lengths. In the eighth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. There are two shorter (2.96 Å) and one longer (3.01 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and one longer (3.04 Å) Au–In bond lengths. In the ninth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. Both Au–Au bond lengths are 2.96 Å. There are two shorter (2.96 Å) and one longer (3.05 Å) Au–In bond lengths. In the tenth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with six InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with seventeen AuIn4Au6 cuboctahedra. All Au–In bond lengths are 3.00 Å. There are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. In the second In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. In the third In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra.