9Al
2O
3⋅2B
2O
3 single crystals of prismatic shape, up to 1mm length, were grown by the slow cooling method of the melt of composition in CaO-B
2O
3-Al
2O
3 three component system. X-ray powder patterns and chemical analyses showed that this crystal was 9Al
2O
3⋅2B
2O
3 reported by Scholze. Its crystal structure was studied by single crystal X-ray analysis using Weissenberg camera. This crystal is orthorhombic, and has the space group
C2v12-
Cmc2
1 with the following cell constants:
a=5.682±0.013Å,
b=14.973±0.034Å,
c=7.692±0.017Å. The number of formular units of 9Al
2O
3⋅2B
2O
3 in an unit cell was calculated to be 1.09, using a measured density of 2.93±0.01g/cm
3. Intensities were estimated visually from triple film packs by comparing Weissenberg spots with a standard scale. Since this crystal was presumed to have a similar structure as one of andalusite, mullite and sillimanite, some structure models of the boroaluminate were constructed based on structures of these crystals. An appropriate model of the structure was obtained by repetition of calculations of structure factors and electron density sections, starting from these model structures. The structure thus obtained was refined by the method of least squares, which led to a structure with a reliability index of
R=10.3%. Positional parameters of atoms were obtained for this structure. When all equivalent postions of this structure are fully occupied without any atomic deficiency or atomic replacement, the calculated composition is 10Al
2O
3⋅2B
2O
3. This structure is therefore named 10Al
2O
3⋅2B
2O
3-type structure. This structure contains AlO
6-octahedra, AlO
4-tetrahedra, BO
3-triangles and five-oxygen-coordinated Al atoms. The linkage of these octahedra and tetrahedra runs parallel to
a-axis. This structure is very similar to the andalusite structure. Thus X-ray study reveals 10Al
2O
3⋅2B
2O
3-type structure to this crystal. On the other hand, the composition of this crystal was determined as 9Al
2O
3⋅2B
2O
3 from the chemical analysis. In order to explain this discrepancy, it was not necessary to take a deficient structure which was similar to that of mullite as suggested by Scholze, in which some of the equivalent atomic positions were not filled with atoms, but to take a disordered structure of 10Al
2O
3⋅2B
2O
3-type structure in which only the replacement of atoms were noticed without any atomic deficiency. When in this type structure, 4/11 of Al atoms were replaced by B atoms, the composition became Al
20-4/11⋅B
4+4/11O
36, which was equal to 1.09 (9Al
2O
3⋅2B
2O
3), and
z was calculated to be 1.002. Thus it was concluded that 9Al
2O
3⋅2B
2O
3 crystal had the structure of the 10Al
2O
3⋅2B
2O
3-type, in which less than 2% of Al atoms were replaced by B atoms statistically and 1.09 formular units of 9Al
2O
3⋅2B
2O
3 compounds were contained in an unit cell.
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