Ab initio structure determination of new rare earth fluoride borates Ln{sub 3}(BO{sub 3}){sub 2}F{sub 3} (Ln = Sm, Eu, and Gd)
Journal Article
·
· Journal of Solid State Chemistry
- Univ. du Maine, Le Mans (France). Lab. des Fluorures
The crystal structures of Ln{sub 3}(BO{sub 3}){sub 2}F{sub 3} (Ln = Sm, Eu, and Gd) are determined ab initio from X-ray powder data. The unit cell is monoclinic, space group C2/c, Z = 4, with a = 12.534(1) {angstrom}, b = 6.237(1) {angstrom}, c = 8.360(1) {angstrom}, {beta} = 97.404(6){degree}, V = 648.1(2) {angstrom}{sup 3} for Gd{sub 3}(BO{sub 3}){sub 2}F{sub 3}. The Rietveld refinement reliability converged to R{sub p} = 0.121, R{sub wp} = 0.147, R{sub exp} = 0.050, {chi}{sup 2} = 8.75. The structure presents a 3D network of Archimedian monocapped antiprisms Gd(1)O{sub 4}F{sub 5} and Gd(2)O{sub 7}F{sub 2}. These polyhedra form trimeric entities Gd{sub 3}O{sub 12}F{sub 9}, which build infinite layers parallel to the (010) plane.
- OSTI ID:
- 653128
- Journal Information:
- Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 1 Vol. 139; ISSN 0022-4596; ISSN JSSCBI
- Country of Publication:
- United States
- Language:
- English
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