title: Synthesis, Structure, and Properties of Clathrate Si30.3(8)P15.7(8)Se7.930(3).
abstract: The new clathrate single crystal Si30.3(8)P15.7(8)Se7.930(3)was synthesized through a solid-state reaction, and it was characterized to have a unit cell parameter a=19.7614(1) Å and belong to space group Fm3‾ . In this clathrate structure, a Se1-Si3 bond forms in place of the tetrakaidecahedron structure, and pental dodecahedral cages composed of Si and P atoms encapsulate Se2, Se3, and Se4 guest atoms. Similar structures are observed in partial Te- and Ge-substituted compounds. Theoretical calculations based on an ordered formula Si32P14Se7showed a semiconducting electronic structure with a band gap of 0.711 eV. A photoelectric response was observed in this compound at room temperature. Across the whole temperature range, this material exhibited a weak temperature-dependent diamagnetic signal, and no phase transition or thermal anomaly was observed in heat capacity measurements.
authors.affiliation: Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, 865 Changning Road, Shanghai, 200050, P.R. China.|CAS Center for Excellence in Superconducting Electronics, Shanghai, 200050, P.R. China.
authors.forename: Hui
authors.initials: H
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, 865 Changning Road, Shanghai, 200050, P.R. China.|CAS Center for Excellence in Superconducting Electronics, Shanghai, 200050, P.R. China.
authors.forename: Wei
authors.initials: W
authors.lastname: Peng
authors.affiliation: Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, 865 Changning Road, Shanghai, 200050, P.R. China.|CAS Center for Excellence in Superconducting Electronics, Shanghai, 200050, P.R. China.
authors.forename: Gang
authors.initials: G
authors.lastname: Mu
authors.affiliation: Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, 865 Changning Road, Shanghai, 200050, P.R. China.|CAS Center for Excellence in Superconducting Electronics, Shanghai, 200050, P.R. China.
authors.forename: Tao
authors.initials: T
authors.lastname: Hu
authors.affiliation: CAS Center for Excellence in Superconducting Electronics, Shanghai, 200050, P.R. China.|State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics Institution, Chinese Academy of Sciences, 1295 Dingxi Road, Shanghai, 200050, P.R. China.
authors.forename: Fuqiang
authors.initials: F
authors.lastname: Huang
authors.affiliation: Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, 865 Changning Road, Shanghai, 200050, P.R. China.|CAS Center for Excellence in Superconducting Electronics, Shanghai, 200050, P.R. China.
authors.forename: Xiaoming
authors.initials: X
authors.lastname: Xie
keywords: clathrates; crystal structure; electronic structure; magnetic properties; semiconductors