Materials Data on InPt2 by Materials Project

Abstract

InPt2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are ten inequivalent Pt sites. In the first Pt site, Pt is bonded to seven Pt and five In atoms to form distorted PtIn5Pt7 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with six PtIn4Pt8 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with nine PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.84–2.96 Å. There are three shorter (2.84 Å) and two longer (2.88 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded to six Pt and six In atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra and faces with six PtIn6Pt6 cuboctahedra. There are two shorter (2.88 Å) and four longer (2.95 Å) Pt–Pt bond lengths. There are four shorter (2.88 Å) and two longer (2.93 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded to eight Pt and four equivalent In atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with ten PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.86–2.93 Å. All Pt–In bond lengths are 2.86 Å. In the fourth Pt site, Pt is bonded to six Pt and six In atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with two equivalent PtIn4Pt8 cuboctahedra, edges with two equivalent InPt12 cuboctahedra, and faces with seven PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.89–2.95 Å. There are a spread of Pt–In bond distances ranging from 2.86–2.90 Å. In the fifth Pt site, Pt is bonded to eight Pt and four In atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with seven PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn5Pt7 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with eight PtIn5Pt7 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are two shorter (2.81 Å) and two longer (2.90 Å) Pt–In bond lengths. In the sixth Pt site, Pt is bonded in a distorted square co-planar geometry to eight Pt and four equivalent In atoms. All Pt–Pt bond lengths are 2.97 Å. All Pt–In bond lengths are 2.81 Å. In the seventh Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six In atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.98 Å. In the eighth Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six In atoms. There are a spread of Pt–In bond distances ranging from 2.78–3.00 Å. In the ninth Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four In atoms. Both Pt–Pt bond lengths are 2.82 Å. There are a spread of Pt–In bond distances ranging from 2.75–2.90 Å. In the tenth Pt site, Pt is bonded to eight Pt and four equivalent In atoms to form PtIn4Pt8 cuboctahedra that share corners with ten PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with ten PtIn5Pt7 cuboctahedra. All Pt–In bond lengths are 2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to ten Pt atoms. In the second In site, In is bonded in a 10-coordinate geometry to ten Pt atoms. In the third In site, In is bonded to twelve Pt atoms to form InPt12 cuboctahedra that share corners with six equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with eight PtIn5Pt7 cuboctahedra. In the fourth In site, In is bonded in a distorted body-centered cubic geometry to eight Pt atoms.