The Phosphidosilicates SrSi7P10and BaSi7P10
At a Glance
Section titled âAt a Glanceâ| Metadata | Details |
|---|---|
| Publication Date | 2020-10-27 |
| Journal | Zeitschrift fĂŒr anorganische und allgemeine Chemie |
| Authors | Arthur Haffner, Valentin Weippert, Dirk Johrendt |
| Institutions | Ludwig-Maximilians-UniversitĂ€t MĂŒnchen |
| Citations | 7 |
Abstract
Section titled âAbstractâThe new phosphidosilicates SrSi 7 P 10 and BaSi 7 P 10 were synthesized by solidâstate reactions, and their crystal structures determined by singleâcrystal Xâray diffraction [ P 1, Z = 1, SrSi 7 P 10 : a = 6.1521(1) Ă , b = 8.0420(2) Ă , c = 8.1374(2) Ă , α = 106.854(1)°, ÎČ = 99.020(1)°, Îł = 105.190(1)°; BaSi 7 P 10 : a = 6.1537(1) Ă , b = 8.0423(2) Ă , c = 8.1401(2) Ă , α = 106.863(1)°, ÎČ = 99.050(1)°, Îł = 105.188(1)°]. The compounds crystallize in a new triclinic structure type with vertex sharing SiP 4 tetrahedra, which assemble a nonâcentrosymmetric diamondâlike network of T2 supertetrahedra. The alkaline earth cations reside in cuboctahedral voids. 31 P solidâstate MASâNMR spectra confirm the crystal structure. SrSi 7 P 10 and BaSi 7 P 10 exhibit the lowest charged SiP network in phosphidosilicates so far. Fullâpotential DFT calculations classify both compounds as semiconductors with small indirect bandgaps of 1.1 eV.