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Ab Initio Structure Determination of a New Compound, β-SrGaBO4, from Powder X-Ray Diffraction Data

✍ Scribed by Z. Yang; J.K. Liang; X.L. Chen; J.R. Chen

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
280 KB
Volume
165
Category
Article
ISSN
0022-4596

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✦ Synopsis

A new compound, b-SrGaBO 4 , has been attained through solid phase transition from a-SrGaBO 4 at high temperatures. Its crystal structure has been determined from powder X-ray diffraction data by direct methods. The refinement was carried out using the Rietveld method and the final refinement converged with Rp = 11.42 % and Rwp = 15.16 %. It has an orthorhombic P2 1 2 1 2 space group with cell parameters a = 15.3706( 2) A ˚, b = 8.9921(1) A ˚, c = 5.9191(1) A ˚, and Z = 8. The structure of b-SrGaBO 4 is built up from Ga 2 BO 8 units formed by two GaO 4 tetrahedra and one BO 3 triangle, and Sr 2 O 12 units formed by two SrO 7 groups. Tetrahedra [GaO 4 ] are linked by shared O(3) and O(7) atoms to form infinite chains along the c axis. # 2002 Elsevier Science (USA)

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