STRUCTURE DETERMINATION OF MAGNESIUM BORON-NITRIDE, MG3BN3, FROM X-RAY-POWDER DIFFRACTION DATA

被引:61
作者
HIRAGUCHI, H
HASHIZUME, H
FUKUNAGA, O
TAKENAKA, A
SAKATA, M
机构
[1] TOKYO INST TECHNOL, ENGN MAT RES LAB, YOKOHAMA, KANAGAWA 227, JAPAN
[2] TOKYO INST TECHNOL, FAC ENGN, DEPT INORGAN MAT, TOKYO 152, JAPAN
[3] FAC BIOSCI & BIOTECHNOL YOKOHAMA, DEPT LIFE SCI, YOKOHAMA 227, JAPAN
[4] NAGOYA UNIV, FAC ENGN, DEPT APPL PHYS, NAGOYA 454, JAPAN
关键词
D O I
10.1107/S0021889891001334
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The crystal structure of magnesium boron nitride in the low-pressure phase, Mg3BN3(L), has been solved ab initio from X-ray powder data. The cell is hexagonal (space group P63/mmc, Z = 2) with a = 3.54453 (4), c = 16.03536 (30) angstrom. Initial positional parameters for the Mg atoms were obtained from Patterson functions generated by 50 integrated intensities derived from a whole-powder pattern decomposition. The remaining atoms were located by trial-and-error model building, followed by Rietveld refinements (R(wp) = 8.5%). The structure can be described as consisting of ABB' BACC' CA... layers perpendicular to the c axis with linear N = B = N molecular anions at position A, Mg2+ at positions B and C and Mg2+ with three coordinating N atoms at positions B' and C', although Mg3BN3(L) is not a layer compound. A very similar structure has also been obtained by applying standard direct methods to the same intensity data. A high-quality electrondensity map has been calculated from the structure-factor data using the maximum-entropy method.
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页码:286 / 292
页数:7
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