Synthesis of the intermetallic clathrate Na2Ba6Si46 by oxidation of Na2BaSi4 with HCl
Source abstract
Abstract
A new preparation route to the intermetallic clathrate-I compound Na2Ba6Si46 is introduced, which allows one to make large amounts of product with standard laboratory equipment. The precursor Na2BaSi4 is oxidized with gaseous HCl at 673 K to Na2Ba6Si46, NaCl and BaCl2. Full-profile refinement of the crystal structure from the X-ray powder diffraction data revealed a composition close to Na2Ba6Si46 (Na1.94(1)Ba6.06(1)Si46, space group , a = 10.281(1) Å). Differential scanning calorimetry showed an exothermic effect at 874 K, indicating that Na2Ba6Si46 is metastable. The product was additionally characterized by scanning electron microscopy. The electronic structure of Na2Ba6Si46 was investigated by a first-principles, all-electron full-potential method, predicting metallic conductivity. Na2Ba6Si46 obtained by oxidation with HCl shows Pauli paramagnetism; no bulk superconductivity was found down to 1.8 K in a magnetic field of 20 Oe.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Zeolite Catalysis and Synthesis · Glass properties and applications · Nuclear materials and radiation effects
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer StraX e 40, 01187 Dresden, Germany
References (32)
Show source-provided references
1. S. Yamanaka, H.O. Horie, H. Nakano, M. Ishikawa, Fullerene Sci. Technol. 3 (1995) 21–28.10.1080/153638X9508545729 ↗
2. H. Kawaji, H.O. Horie, S. Yamanaka, M. Ishikawa, Phys. Rev. Lett. 74 (1995) 1427–1429.10.1103/PhysRevLett.74.1427 ↗
3. H. Kawaji, K. Iwai, S. Yamanaka, M. Ishikawa, Solid State Commun. 100 (1996) 393–395.10.1016/0038-1098(96)00430-9 ↗
4. S. Yamanaka, H. Kawaji, M. Ishikawa, in: Advances in Superconductivity VIII, International Symposium on Superconductivity, Springer, Tokyo, 1996, 419pp.10.1007/978-4-431-66871-8_91 ↗
5. S. Yamanaka, H.O. Horie, H. Kawaji, M. Ishikawa, Eur. J. Solid State Inorg. Chem. 32 (1995) 799–807.
6. H. Fukuoka, J. Kiyoto, S. Yamanaka, Inorg. Chem. 42 (2003) 2933–2937.10.1021/ic020676q ↗
7. C. Cros, M. Pouchard, P. Hagenmuller, Compt. Rend. 260 (1965) 4764–4767.
8. A.M. Guloy, R. Ramlau, Z. Tang, W. Schnelle, M. Baitinger, Yu. Grin, Nature 443 (2006) 320–323.10.1038/nature05145 ↗
9. B. Böhme, A. Guloy, Z. Tang, W. Schnelle, U. Burkhardt, M. Baitinger, Yu. Grin, J. Am. Chem. Soc. 129 (2007) 5348–5349.10.1021/ja0705691 ↗
10. J. Witte, H.G. von Schnering, Z. Anorg. Allg. Chem. 327 (1964) 260–273.10.1002/zaac.19643270319 ↗
11. H. Schäfer, K.H. Janzon, A. Weiss, Angew. Chem. 75 (1963) 451–452.10.1002/ange.19630751010 ↗
12. L.G. Akselrud, P.Yu. Zavalii, Yu. Grin, V.K. Pecharsky, B. Baumgartner, E. Wölfel, Mater. Sci. Forum 133 (1993) 335.10.4028/www.scientific.net/MSF.133-136.335 ↗
13. 〈http://www.shapesoftware.com〉.
14. K. Koepernik, H. Eschrig, Phys. Rev. B 59 (1999) 1743–1757.10.1103/PhysRevB.59.1743 ↗
15. 〈http://www.fplo.de〉.
16. H. Eschrig, Optimized LCAO Method and the Electronic Structure of Extended Systems, Springer, Berlin, 1989.10.1007/978-3-662-02562-8 ↗
17. P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864–871.10.1103/PhysRev.136.B864 ↗
18. W. Kohn, L. Sham, Phys. Rev. A 140 (1965) 1133–1138.10.1103/PhysRev.140.A1133 ↗
19. J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244–13249.10.1103/PhysRevB.45.13244 ↗
20. 10.1524/ncrs.2007.003510.1524/ncrs.2007.0035 ↗
21. B. Huang, J.D. Corbett, Solid State Sci. 1 (1999) 555–565.10.1016/S1293-2558(00)80107-7 ↗
22. A. Smits, W. de Lange, J. Chem. Soc. (1928) 2944–2952.10.1039/JR9280002944 ↗
23. H. Oppermann, D.Q. Huong, Z. Anorg. Allg. Chem. 621 (1995) 665–670.10.1002/zaac.19956210427 ↗
24. H.G. von Schnering, A. Zürn, J.H. Chang, M. Baitinger, Y. Grin, Z. Anorg. Allg. Chem. 633 (2007) 1147–1153.10.1002/zaac.200700121 ↗
25. W. Parrish, Acta Crystallogr. 13 (1960) 838–850.10.1107/S0365110X60002041 ↗
26. K. Moriguchi, M. Yonemura, A. Shintani, S. Yamanaka, Phys. Rev. B 61 (2000) 9859–9862.10.1103/PhysRevB.61.9859 ↗
27. J.C. Conesa, C. Tablero, P. Wahnón, J. Chem. Phys. 120 (2004) 6142–6151.10.1063/1.1650303 ↗
28. S.I. Kurganskii, N.A. Borshch, N.S. Pereslavtseva, Semiconductors+ 39 (2005) 1176–1181.10.1134/1.2085266 ↗
29. S. Saito, A. Oshiyama, Phys. Rev. B 51 (1995) 2628–2631.10.1103/PhysRevB.51.2628 ↗
30. F. Shimizu, Y. Maniwa, K. Kume, H. Kawaji, S. Yamanaka, M. Ishikawa, Phys. Rev. B 54 (1996) 13242–13246.10.1103/PhysRevB.54.13242 ↗
31. J. Gryko, P.F. McMillan, O.F. Sankey, Phys. Rev. B 54 (1996) 3037–3039.10.1103/PhysRevB.54.3037 ↗
32. J. Gryko, P.F. McMillan, R.F. Marzke, A.P. Dodokin, A.A. Demkov, O.F. Sankey, Phys. Rev. B 57 (1998) 4172–4179.10.1103/PhysRevB.57.4172 ↗