Materials Data on HfPt4 by Materials Project

Abstract

HfPt4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to twelve Pt1- atoms to form HfPt12 cuboctahedra that share corners with four equivalent PtPt12 cuboctahedra, corners with eight HfPt12 cuboctahedra, edges with four equivalent PtPt12 cuboctahedra, a faceface with one PtPt12 cuboctahedra, and faces with five HfPt12 cuboctahedra. There are a spread of Hf–Pt bond distances ranging from 2.78–2.90 Å. In the second Hf4+ site, Hf4+ is bonded to twelve Pt1- atoms to form a mixture of corner and face-sharing HfPt12 cuboctahedra. There are a spread of Hf–Pt bond distances ranging from 2.83–2.85 Å. There are seven inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded to twelve Pt1- atoms to form PtPt12 cuboctahedra that share corners with four equivalent PtPt12 cuboctahedra, edges with eight equivalent HfPt12 cuboctahedra, and faces with eight PtPt12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.87 Å) Pt–Pt bond lengths. In the second Pt1- site, Pt1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf4+ atoms. In the third Pt1- site, Pt1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf4+ atoms. In the fourth Pt1- site, Pt1- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ and four Pt1- atoms. Both Pt–Pt bond lengths are 2.87 Å. In the fifth Pt1- site, Pt1- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the sixth Pt1- site, Pt1- is bonded in a distorted square co-planar geometry to four equivalent Hf4+ atoms. In the seventh Pt1- site, Pt1- is bonded to twelve Pt1- atoms to form PtPt12 cuboctahedra that share corners with four equivalent PtPt12 cuboctahedra, corners with eight equivalent HfPt12 cuboctahedra, faces with two equivalent HfPt12 cuboctahedra, and faces with eight PtPt12 cuboctahedra.