The Phosphidosilicates SrSi7P10 and BaSi7P10

Haffner, Arthur; Weippert, Valentin und Johrendt, Dirk (2020): The Phosphidosilicates SrSi7P10 and BaSi7P10. In: Zeitschrift für Anorganische und Allgemeine Chemie, Bd. 647, Nr. 4: S. 326-330

Abstract

The new phosphidosilicates SrSi7P10 and BaSi7P10 were synthesized by solid-state reactions, and their crystal structures determined by single-crystal X-ray diffraction [P1, Z = 1, SrSi7P10: a = 6.1521(1) angstrom, b = 8.0420(2) angstrom, c = 8.1374(2) angstrom, alpha = 106.854(1)degrees, beta = 99.020(1)degrees, gamma = 105.190(1)degrees;BaSi7P10: a = 6.1537(1) angstrom, b = 8.0423(2) angstrom, c = 8.1401(2) angstrom, alpha = 106.863(1)degrees, beta = 99.050(1)degrees, gamma = 105.188(1)degrees]. The compounds crystallize in a new triclinic structure type with vertex sharing SiP4 tetrahedra, which assemble a non-centrosymmetric diamond-like network of T2 supertetrahedra. The alkaline earth cations reside in cuboctahedral voids. P-31 solid-state MAS-NMR spectra confirm the crystal structure. SrSi7P10 and BaSi7P10 exhibit the lowest charged SiP network in phosphidosilicates so far. Full-potential DFT calculations classify both compounds as semiconductors with small indirect bandgaps of 1.1 eV.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 0044-2313
• Sprache: Englisch