OH-F disorder in non-centrosymmetric Zn2(BO3)(OH)0.75F0.25:: ab initio structure determination and NMR study;: comparison with tridymite and fluoride borates

被引：10

作者：

Corbel, G

Suard, E

Emery, J

Leblanc, M

机构：

[1] Univ Maine, UPRES A6010, Lab Fluorures, F-72085 Le Mans 9, France

[2] Univ Maine, UPRES A6087, Lab Phys Etat Condense, F-72085 Le Mans 9, France

[3] Inst Laue Langevin, F-38042 Grenoble 9, France

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2000年 / 305卷 / 1-2期

关键词：

hydroxyflouride borate; ab initio structure determination; non-centrosymmetry; nuclear magnetic resonance;

D O I：

10.1016/S0925-8388(00)00713-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 [物理化学]; 081704 [应用化学];

摘要：

The crystal structure of Zn-2(BO3)(OH)(0.75)F-0.25 is determined ab initio from X-ray and neutron powder data. The unit cell is monoclinic, space group P2(l) (no. 4), Z=2, with a=6.8738(4) Angstrom, b=4.9178(2) Angstrom, c=5.7018(3) Angstrom, beta=98.829(3) degrees, V=190.46(3) Angstrom(3) (neutron powder data). Alternating up and down ZnO3(OH,F) tetrahedra and triangular BO33- groups built corrugated layers. Their connection by hydroxyl ions gives a 3D network similar to that of tridymite. The statistical distribution of fluorine and hydroxyl in infinite chains is evidenced by magical angle spinning-NMR spectroscopy. (C) 2000 Elsevier Science S.A. All rights reserved.

引用

页码：49 / 57

页数：9

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