Materials Data on In5Pt11 by Materials Project

Abstract

Pt11In5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Pt+1.36- sites. In the first Pt+1.36- site, Pt+1.36- is bonded to seven Pt+1.36- and five In3+ atoms to form distorted PtIn5Pt7 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with fourteen PtIn4Pt8 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with thirteen PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.84–2.94 Å. There are a spread of Pt–In bond distances ranging from 2.85–2.88 Å. In the second Pt+1.36- site, Pt+1.36- is bonded to six Pt+1.36- and six In3+ atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with twelve PtIn4Pt8 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. All Pt–Pt bond lengths are 2.92 Å. There are two shorter (2.87 Å) and four longer (2.88 Å) Pt–In bond lengths. In the third Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.85–2.92 Å. All Pt–In bond lengths are 2.85 Å. In the fourth Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with eight PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn5Pt7 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are two shorter (2.80 Å) and two longer (2.87 Å) Pt–In bond lengths. In the fifth Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with six equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, faces with three equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. Both Pt–Pt bond lengths are 2.81 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.89 Å. In the sixth Pt+1.36- site, Pt+1.36- is bonded to six Pt+1.36- and six In3+ atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with two equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, a faceface with one InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. There are a spread of Pt–In bond distances ranging from 2.78–2.98 Å. In the seventh Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four equivalent In3+ atoms to form PtIn4Pt8 cuboctahedra that share corners with ten PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. All Pt–In bond lengths are 2.94 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to twelve Pt+1.36- atoms to form InPt12 cuboctahedra that share corners with six equivalent InPt12 cuboctahedra, edges with twenty-two PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. In the second In3+ site, In3+ is bonded in a distorted q6 geometry to ten Pt+1.36- atoms. In the third In3+ site, In3+ is bonded in a body-centered cubic geometry to eight Pt+1.36- atoms.