Materials Data on K3Ce by Materials Project

K3Ce is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Ce atoms to form KK8Ce4 cuboctahedra that share corners with twelve equivalent KK8Ce4 cuboctahedra, edges with eight equivalent KK8Ce4 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with ten equivalent KK8Ce4 cuboctahedra. There are four shorter (4.23 Å) and four longer (4.48 Å) K–K bond lengths. All K–Ce bond lengths are 4.48 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Ce atoms. All K–Ce bond lengths are 4.23 Å. Ce is bonded to twelve K atoms to form CeK12 cuboctahedra that share corners with four equivalent CeK12 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, edges with sixteen equivalent KK8Ce4 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with eight equivalent KK8Ce4 cuboctahedra.

K3Ce具有类硅化铀结构，结晶于四方晶系I4/mmm空间群。该结构为三维结构，存在两种不等价的K原子位点。在第一个K位点中，K原子与8个K原子及4个等价的Ce原子成键，形成KK8Ce4立方八面体；这些立方八面体与12个等价的KK8Ce4立方八面体共享顶点，与8个等价的KK8Ce4立方八面体共享边，与8个等价的CeK12立方八面体共享边，与4个等价的CeK12立方八面体共享面，并与10个等价的KK8Ce4立方八面体共享面。存在4个较短的K-K键（键长4.23 Å）和4个较长的K-K键（键长4.48 Å）。所有K-Ce键的键长均为4.48 Å。在第二个K位点中，K原子以扭曲的正方形共面几何构型与8个等价的K原子及4个等价的Ce原子成键。Ce原子与12个K原子成键，形成CeK12立方八面体；这些立方八面体与4个等价的CeK12立方八面体共享顶点，与8个等价的CeK12立方八面体共享边，与16个等价的KK8Ce4立方八面体共享边，与4个等价的CeK12立方八面体共享面，并与8个等价的KK8Ce4立方八面体共享面。