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The Phosphidosilicates SrSi 7 P 10 and BaSi 7 P 10
Author(s) -
Haffner Arthur,
Weippert Valentin,
Johrendt Dirk
Publication year - 2021
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202000296
Subject(s) - triclinic crystal system , crystallography , crystal structure , crystal (programming language) , diamond , x ray crystallography , single crystal , materials science , chemistry , diffraction , physics , optics , computer science , composite material , programming language
The new phosphidosilicates SrSi 7 P 10 and BaSi 7 P 10 were synthesized by solid‐state reactions, and their crystal structures determined by single‐crystal X‐ray diffraction [ P 1, Z = 1, SrSi 7 P 10 : a = 6.1521(1) Å, b = 8.0420(2) Å, c = 8.1374(2) Å, α = 106.854(1)°, β = 99.020(1)°, γ = 105.190(1)°; BaSi 7 P 10 : a = 6.1537(1) Å, b = 8.0423(2) Å, c = 8.1401(2) Å, α = 106.863(1)°, β = 99.050(1)°, γ = 105.188(1)°]. The compounds crystallize in a new triclinic structure type with vertex sharing SiP 4 tetrahedra, which assemble a non‐centrosymmetric diamond‐like network of T2 supertetrahedra. The alkaline earth cations reside in cuboctahedral voids. 31 P solid‐state MAS‐NMR spectra confirm the crystal structure. SrSi 7 P 10 and BaSi 7 P 10 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.