Electron Density Study of Garnets:Z3Ga5O12;Z=Nd, Sm, Gd, Tb

✍ Scribed by Haruo Sawada

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 386 KB
• Volume: 132
• Category: Article
• ISSN: 0022-4596
• DOI: 10.1006/jssc.1997.7462

✦ Synopsis

The electron density distribution in garnets, Z 3 Ga 5 O 12 , Z ‫؍‬ Nd, Sm, Gd, Tb, has been studied with single-crystal X-ray diffraction methods through scattering factor refinement procedures. The Z site shows a variety of electron density residual distribution modes, implying contribution of the f electrons. Residual electron density regions of 0.9-4.0 e/A s 3 height seen for all four garnets at an interstitial site (Wyckoff position 48 g) suggest coexistence of domains with alternatively oriented structural motifs within the single crystals. [Cubic Ia3 d; a ‫؍‬ 12.5051(4) A s (Z ‫؍‬ Nd), a ‫؍‬ 12.4361(3) A s (Z ‫؍‬ Sm), a ‫؍‬ 12.3829 (5) A s (Z ‫؍‬ Gd), a ‫؍‬ 12.3474(5) A s (Z ‫؍‬ Tb), final R after anharmonic refinement: Z ‫؍‬ Nd, 0.0114 (for 660 equivalent-averaged data); Z ‫؍‬ Sm, 0.0111 (647); Z ‫؍‬ Gd, 0.0152 (428); Z ‫؍‬ Tb, 0.0118 (454).]