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The Crystal Structure of Nitridomagnesogermanate Ba[Mg 3 GeN 4 ]:Eu 2+ and Theoretical Calculations of Its Electronic Properties
Author(s) -
Poesl Christine,
Niklaus Robin,
Schnick Wolfgang
Publication year - 2017
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201700096
Subject(s) - chemistry , crystallography , tantalum , luminescence , crystal structure , photoluminescence , crystal (programming language) , single crystal , materials science , optoelectronics , organic chemistry , computer science , programming language
Nitridomagnesogermanate Ba[Mg 3 GeN 4 ]:Eu 2+ was synthesized by the NaN 3 route in weld‐shut tantalum ampules by reaction of the elements in molten sodium with NaN 3 as nitrogen source at 780 °C. The crystal structure was solved and refined on the basis of single‐crystal X‐ray diffraction data. Ba[Mg 3 GeN 4 ]:Eu 2+ crystallizes in the UCr 4 C 4 structure type [space group I 4/ m (no. 87), a = 8.3921(12), c = 3.4813(7) Å, Z = 2] and exhibits a highly condensed anionic network made up of statistically disordered (Mg/Ge)N 4 tetrahedra, which are connected to each other by common vertices and edges to form vierer ring channels along [001]. Ba 2+ is located in every second channel and has cubelike coordination by eight N atoms. Theoretical calculations of the electronic properties of Ba[Mg 3 GeN 4 ]:Eu 2+ are discussed to understand the absence of photoluminescence in the visible range and for comparison with other luminescent materials that are structurally related to Ba[Mg 3 GeN 4 ]:Eu 2+ .