Materials Data on GdSiPt by Materials Project

GdPtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Gd is bonded to six equivalent Pt and six equivalent Si atoms to form a mixture of edge and face-sharing GdSi6Pt6 cuboctahedra. All Gd–Pt bond lengths are 3.16 Å. There are four shorter (3.14 Å) and two longer (3.21 Å) Gd–Si bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Si atoms. There are two shorter (2.39 Å) and one longer (2.42 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Pt–Gd bond lengths are 3.16 Å. There are two shorter (2.39 Å) and one longer (2.42 Å) Pt–Si bond lengths. In the third Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Pt–Gd bond lengths are 3.16 Å. There are two shorter (2.39 Å) and one longer (2.42 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Gd and three equivalent Pt atoms.

GdPtSi为六方ω结构衍生的结构，结晶于四方晶系I4₁md空间群。该结构呈三维特征：Gd与六个等价Pt原子及六个等价Si原子键合，形成边共享与面共享的GdSi₆Pt₆立方八面体混合结构；所有Gd–Pt键长均为3.16 Å，Gd–Si键长包含四种较短键（3.14 Å）与两种较长键（3.21 Å）。结构中存在三种不等价Pt位点：第一个Pt位点的Pt以三配位几何构型与六个等价Gd原子及三个等价Si原子键合，Pt–Si键长含两种较短键（2.39 Å）与一种较长键（2.42 Å）；第二个Pt位点的Pt同样以三配位几何构型键合六个等价Gd原子及三个等价Si原子，所有Pt–Gd键长为3.16 Å，Pt–Si键长亦含两种较短键（2.39 Å）与一种较长键（2.42 Å）；第三个Pt位点的Pt键合方式与前两者一致，Pt–Gd键长均为3.16 Å，Pt–Si键长同样存在两种较短键（2.39 Å）与一种较长键（2.42 Å）。Si原子则以扭曲三角平面几何构型与六个等价Gd原子及三个等价Pt原子键合。