Materials Data on Ce3TiSb5 by Materials Project

Ce3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Ce–Sb bond distances ranging from 3.15–3.36 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.87 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Ce3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbCe5Ti2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.12 Å.

Ce₃TiSb₅晶体属于六方晶系P6₃/mcm空间群。其结构为三维结构。Ce³⁺以9配位几何结构与9个Sb⁺²·⁶⁰⁻原子成键。Ce–Sb键长分布在3.15至3.36 Å之间。Ti⁴⁺与6个等价的Sb⁺²·⁶⁰⁻原子成键，形成共面的TiSb₆八面体。所有Ti–Sb键的键长均为2.87 Å。存在两种不等价的Sb⁺²·⁶⁰⁻位点。在第一个Sb⁺²·⁶⁰⁻位点中，Sb⁺²·⁶⁰⁻与5个等价的Ce³⁺和2个等价的Ti⁴⁺原子成键，形成扭曲的、共边、共面及共顶点的SbCe₅Ti₂五方双锥的混合结构。在第二个Sb⁺²·⁶⁰⁻位点中，Sb⁺²·⁶⁰⁻以8配位几何结构与6个等价的Ce³⁺和2个等价的Sb⁺²·⁶⁰⁻原子成键。两个Sb–Sb键的键长均为3.12 Å。