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New layered compounds BaFMgPn (Pn= P, As, Sb and Bi), transition-metal-free representatives of the LaOAgS structure

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Plokhikh, Igor V. ; Kuznetsov, Alexey N. ; Charkin, Dmitri O. ; Shevelkov, Andrei V. ; Pfitzner, Arno
Date of publication of this fulltext: 04 Jun 2019 11:54


Four new transition metal-free pnictide representatives of the LaOAgS structure type were predicted by DFT calculations and found in the BaFMgPn (Pn = P, As, Sb and Bi) family. The compounds adopt the tetragonal space group P4/nmm with the unit cell parameters a/c 4.3097(1) angstrom/9.5032(1) angstrom, 4.3855(1) angstrom/9.5918(1) angstrom, 4.5733(1) angstrom/9.8184(1) angstrom, and 4.6359(1) ...


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