Range, Klaus-Jürgen and Ehrl, Regina and Hafner, Peter (1996) Na3As revisited .2. Space group confirmation and structure refinement at 150, 210 and 240K. JOURNAL OF ALLOYS AND COMPOUNDS, 240 (1-2). pp. 19-24. ISSN 0925-8388, 1873-4669
Full text not available from this repository.Abstract
The crystal structure of Na3As at 150 K, 210 K and 240 K was refined in space group P6(3)cm to R1(F) = 0.0197, 0.0182, 0.0171 for F-o> 4 sigma F-o), R1(F) = 0.0322, 0.0318, 0.0309 and wR2(F-2) = 0.0518, 0.0954, 0.0978 for all data respectively. It has been found that refinement on F-2 gives much better results than refinement on F, particularly with respect to the U-ij, and U-eq values, which are by far better balanced after using the F-2 refinement strategy. There is a gradual decrease of the U-ij values towards lower temperatures, as expected. In addition, the refinement in P6(3)cm was straightforward, regarding R-values and convergence. In contrast, refinement in space group P321, proposed by Cardoso Gil (Dissertation, University of Stuttgart, 1994) for Na3As, was definitely worse, not converging at all and resulting in higher R-values. It could also be shown that there is no need to lower the symmetry from hexagonal to trigonal, i.e. to change from space group P6(3)cm to its maximal subgroup P(3)c1. It can thus be concluded with good confidence that space group P6(3)cm, proposed earlier by us, is indeed the correct one for Na3As.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PRESSURE; low-temperature X-ray measurements; structure refinement; refinement strategies; space group confirmation |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Alumni or Retired Professors > Prof. Dr. Klaus-Jürgen Range |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 05 Jul 2023 05:34 |
| Last Modified: | 05 Jul 2023 05:34 |
| URI: | https://pred.uni-regensburg.de/id/eprint/51617 |
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