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Structure and Bonding of La 2 NiBi
Author(s) -
Ott Claudia,
Baumgartner Max,
Schäfer Konrad,
Baumer Franziska,
Freitag Katharina,
Scherf Lavinia,
Heletta Lukas,
Weihrich Richard,
Pöttgen Rainer,
Nilges Tom
Publication year - 2019
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.201800237
Subject(s) - lanthanum , crystallography , nickel , bismuth , materials science , crystal structure , atmospheric temperature range , ternary operation , metal , single crystal , chemistry , inorganic chemistry , metallurgy , physics , meteorology , computer science , programming language
La 2 NiBi was synthesized by heating a cold pressed pellet of the elements in a sealed and evacuated silica tube at 1070 K. The structure was determined via powder and single crystal X‐ray diffraction. La 2 NiBi crystallizes orthorhombically, in the space group Pnma : a = 838.88(6), b = 455.61(11), c = 1210.4(2) pm and V = 0.46261(14) nm 3 ( wR = 0.1002, 1001 F 2 values, 26 variables, Z = 4). La 2 NiBi represents a higher congener of La 2 NiSb and adopts a ternary ordered version of the Bi 3 Ni structure type. Similar to La 2 NiSb, the nickel atoms form infinite zigzag chains (259 pm Ni–Ni) with trigonal‐prismatic lanthanum coordination. One rectangular face of the lanthanum prism is capped by a bismuth atom (333.08–364.74 pm La–Bi, 281.18 pm Ni–Bi). These zigzag chains run along the b axis. DFT based band structure calculations and DOS representations suggest metallic behavior. This was confirmed via temperature dependent impedance spectroscopic measurements. A Seebeck coefficient of –10 μV · K –1 in the temperature range up to 873 K substantiates this finding. Thermal analyses show that the compound is stable up to 873 K under inert gas conditions and degrades at higher temperatures. The magnetic measurements show almost no grain boundary nickel impurities characterizing La 2 NiBi as a weak Pauli paramagnet.