화학공학소재연구정보센터
Materials Research Bulletin, Vol.32, No.7, 873-879, 1997
Electron-Density Study of Spinels - Zinc Chromium-Oxide
The electron density distribution in zinc chromium oxide spinel [composition ZnCr2O4; for general formula TX2O4, tetrahedral site T = ZnxCr1-x, octahedral site X-2 = Cr1+xZn1-x = 0.96 (1)] has been studied with single-crystal X-ray diffraction methods through scattering factor refinement procedures. Smaller cell dimensions (a = 8.3267(3) Angstrom), compared to those of MgCr2O4, along with electron density residuals 0.2 similar to 0.3 e/Angstrom(3) in height situated between the X-site and oxygen atoms suggestive of bonding electrons imply stronger covalency in this compound. In the refinement with harmonic parameters, six residuals -0.9 e/Angstrom(3) in height are arranged around the X-site toward the coordinated oxygen, and eight residuals 0.6 e/Angstrom(3) in height are arranged around the X-site toward directions avoiding the oxygens. These residuals almost completely disappear with anharmonic refinement. Another residual 1.7 similar to 1.8 e/Angstrom(3) in height is situated at the center of the cubical X4O4 unit in the structure [222 equivalent-averaged reflections, R = 0.0091 (harmonic refinement), R = 0.0071 (anharmonic refinement)].