Synthesis, crystal and electronic structure of CaNi2Al8
Author:
Gießelmann Elias1, Touzani Rachid S.2, Morgenstern Bernd1, Janka Oliver1
Affiliation:
1. Universität des Saarlandes, Anorganische Festkörperchemie , Campus C4 1, D-66123 Saarbrücken , Germany 2. Otto-von-Guericke-Universität Magdeburg, Institut für Werkstoff- und Fügetechnik (IWF) , Universitätsplatz 2, 39106 Magdeburg , Germany
Abstract
Abstract
Single crystals of CaNi2Al8 were obtained during attempts to synthesize CaNi2Al9 from the elements in Nb or Al2O3 crucibles in an induction furnace. The orthorhombic structure of CaNi2Al8 was refined based on single-crystal X-ray diffraction data (Pbam, a = 1252.30(6), b = 1443.73(7), c = 395.78(2) pm, wR2 = 0.0423, 2225 F
2 values, 63 variables) and full atomic ordering was observed. The compositions of the samples were checked by powder X-ray diffraction experiments; no phase pure samples could be obtained. To analyze the bonding situation of the title compound in detail, quantum-chemical calculations were conducted. According to Density Functional Theory, CaNi2Al8 is a intermetallic compound with a polar covalently bonded [Ni2Al8] network showing strong Ni–Al and Al–Al bonding.
Publisher
Walter de Gruyter GmbH
Subject
General Chemistry
Reference64 articles.
1. Villars, P., Cenzual, K., Eds. Pearson’s Crystal Data: Crystal Structure Database for Inorganic Compounds (release 2019/20); ASM International®: Materials Park, Ohio (USA), 2019. 2. Benndorf, C., Eckert, H., Janka, O. Acc. Chem. Res. 2017, 50, 1459–1467; https://doi.org/10.1021/acs.accounts.7b00153. 3. Stegemann, F., Benndorf, C., Bartsch, T., Touzani, R. S., Bartsch, M., Zacharias, H., Fokwa, B. P. T., Eckert, H., Janka, O. Inorg. Chem. 2015, 54, 10785–10793; https://doi.org/10.1021/acs.inorgchem.5b01842. 4. Stegemann, F., Benndorf, C., Touzani, R. S., Fokwa, B. P. T., Janka, O. J. Solid State Chem. 2016, 242, 143–150; https://doi.org/10.1016/j.jssc.2016.07.019. 5. Schmiegel, J.-P., Block, T., Gerke, B., Fickenscher, T., Touzani, R. S., Fokwa, B. P. T., Janka, O. Inorg. Chem. 2016, 55, 9057–9064; https://doi.org/10.1021/acs.inorgchem.6b01530.
Cited by
2 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
|
|