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Plokhikh IV, Kuznetsov AN, Charkin DO, et al. Layered Compounds BaFMgPn (Pn = P, As, Sb, and Bi), Transition-Metal-Free Representatives of the 1111 Structure Type. Inorg Chem. 2019;58(5):3435-3443doi: 10.1021/acs.inorgchem.8b03554.
Plokhikh, I. V., Kuznetsov, A. N., Charkin, D. O., Shevelkov, A. V., & Pfitzner, A. (2019). Layered Compounds BaFMgPn (Pn = P, As, Sb, and Bi), Transition-Metal-Free Representatives of the 1111 Structure Type. Inorganic chemistry, 58(5), 3435-3443. https://doi.org/10.1021/acs.inorgchem.8b03554
Plokhikh, Igor V, et al. "Layered Compounds BaFMgPn (Pn = P, As, Sb, and Bi), Transition-Metal-Free Representatives of the 1111 Structure Type." Inorganic chemistry vol. 58,5 (2019): 3435-3443. doi: https://doi.org/10.1021/acs.inorgchem.8b03554
Plokhikh IV, Kuznetsov AN, Charkin DO, Shevelkov AV, Pfitzner A. Layered Compounds BaFMgPn (Pn = P, As, Sb, and Bi), Transition-Metal-Free Representatives of the 1111 Structure Type. Inorg Chem. 2019 Mar 04;58(5):3435-3443. doi: 10.1021/acs.inorgchem.8b03554. Epub 2019 Feb 21. PMID: 30788958.
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Inorg Chem. 2019 Mar 04;58(5):3435-3443. doi: 10.1021/acs.inorgchem.8b03554. Epub 2019 Feb 21.

Layered Compounds BaFMgPn (Pn = P, As, Sb, and Bi), Transition-Metal-Free Representatives of the 1111 Structure Type.

Inorganic chemistry

Igor V Plokhikh, Alexey N Kuznetsov, Dmitri O Charkin, Andrei V Shevelkov, Arno Pfitzner

Affiliations

  1. Univeristy of Regensburg , 93053 Regensburg , Germany.
  2. Department of Chemistry , Lomonosov Moscow State University , 119991 Moscow , Russia.
  3. Kurnakov Institute of General and Inorganic Chemistry RAS , 119991 Moscow , Russia.

PMID: 30788958 DOI: 10.1021/acs.inorgchem.8b03554

Abstract

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) Å/9.5032(1) Å, 4.3855(1) Å/9.5918(1) Å, 4.5733(1) Å/9.8184(1) Å, and 4.6359(1) Å/9.8599(1) Å, respectively. According to the DFT calculations, these new compounds are semiconductors with band gaps steadily decreasing from Pn = P ( ca. 2 eV) to Pn = Bi ( ca. 1 eV). The corresponding strontium fluoride and rare-earth oxide analogs are unlikely to exist and have not been observed yet. The trends of the stability within 1111 and structurally and/or chemically related compounds based on a combined consideration of geometry and DFT calculations are discussed.

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