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

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

Plokhikh, Igor V., Kuznetsov, Alexey N., Charkin, Dmitri O., Shevelkov, Andrei V. and Pfitzner, Arno (2019) New layered compounds BaFMgPn (Pn= P, As, Sb and Bi), transition-metal-free representatives of the LaOAgS structure. Inorg. Chem 58 (5), pp. 3435-3443.

Date of publication of this fulltext: 04 Jun 2019 11:54
Article
DOI to cite this document: 10.5283/epub.40287


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) 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) ...

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) angstrom/9.8599(1) angstrom, 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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Details

Item typeArticle
Journal or Publication TitleInorg. Chem
Publisher:AMER CHEMICAL SOC
Place of Publication:WASHINGTON
Volume:58
Number of Issue or Book Chapter:5
Page Range:pp. 3435-3443
Date2019
InstitutionsChemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner
Identification Number
ValueType
10.1021/acs.inorgchem.8b03554DOI
KeywordsCRYSTAL-STRUCTURE; PHYSICAL-PROPERTIES; TERNARY COMPOUNDS; ZRCUSIAS; SUPERCONDUCTOR; ALGORITHM; ELEMENTS;
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-402878
Item ID40287

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