中国科学院青海盐湖研究所机构知识库
Advanced  
ISL OpenIR  > 青海盐湖研究所知识仓储  > 期刊论文
题名: Crystal structure refinements of borate dimorphs inderite andkurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFTcalculations
作者: Zhou, Bing ;  Michaelis, Vladimir K. ;  Pan, Yuanming ;  Yao, Yefeng ;  Tait, Kimberly T. ;  Hyde, Brendt C. ;  Wren, John E. C. ;  Sherriff, Barbara L.Kroeker, Scott
刊名: AMERICAN MINERALOGIST
出版日期: 2012
卷号: 97, 期号:11-12, 页码:1858-1865
关键词: Borate dimorphs ;  saline lakes in Tibet ;  B-11 NMR ;  Mg-25 NMR ;  solid-state
英文摘要: Borate minerals composed of [B phi(3)] triangles and/or [B phi(4)] tetrahedra (phi = O or OH) commonly exhibit complex polymerizations to form diverse polyanion groups. High-resolution solid-state magic angle spinning (MAS) B-11 and Mg-25 NMR spectroscopy at moderate to ultrahigh magnetic fields (9.4, 14.1, and 21.1 T) allows for very accurate NMR parameters to be obtained for the borate dimorphs, inderite, and kurnakovite, [MgB3O3(OH)(5)center dot 5H(2)O]. Improved agreement between experimental results and ab initio density functional theory (DFT) calculations using Full Potential Linear Augmented Plane Wave (FP LAPW) with WIEN2k validates the geometry optimization procedures for these minerals and permits refinements of the hydrogen positions relative to previous X-ray diffraction crystal structures. In particular, the optimized structures lead to significant improvements in the positions of the H atoms, suggesting that H atoms have significant effects on the B-11 and Mg-25 NMR parameters in inderite and kurnakovite. This study shows that combined high-resolution NMR spectroscopy and ab initio theoretical modeling provides an alternative method for the refinement of crystal structures, especially H positions. Borate minerals composed of [B phi(3)] triangles and/or [B phi(4)] tetrahedra (phi = O or OH) commonly exhibit complex polymerizations to form diverse polyanion groups. High-resolution solid-state magic angle spinning (MAS) B-11 and Mg-25 NMR spectroscopy at moderate to ultrahigh magnetic fields (9.4, 14.1, and 21.1 T) allows for very accurate NMR parameters to be obtained for the borate dimorphs, inderite, and kurnakovite, [MgB3O3(OH)(5)center dot 5H(2)O]. Improved agreement between experimental results and ab initio density functional theory (DFT) calculations using Full Potential Linear Augmented Plane Wave (FP LAPW) with WIEN2k validates the geometry optimization procedures for these minerals and permits refinements of the hydrogen positions relative to previous X-ray diffraction crystal structures. In particular, the optimized structures lead to significant improvements in the positions of the H atoms, suggesting that H atoms have significant effects on the B-11 and Mg-25 NMR parameters in inderite and kurnakovite. This study shows that combined high-resolution NMR spectroscopy and ab initio theoretical modeling provides an alternative method for the refinement of crystal structures, especially H positions.
收录类别: SCI
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.isl.ac.cn/handle/363002/2017
Appears in Collections:青海盐湖研究所知识仓储(2014年之前)_期刊论文

Files in This Item:

There are no files associated with this item.


Recommended Citation:
Zhou, Bing,Michaelis, Vladimir K.,Pan, Yuanming,et al. Crystal structure refinements of borate dimorphs inderite andkurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFTcalculations[J]. AMERICAN MINERALOGIST,2012,97(11-12):1858-1865.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhou, Bing]'s Articles
 [Michaelis, Vladimir K.]'s Articles
 [Pan, Yuanming]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhou, Bing]‘s Articles
 [Michaelis, Vladimir K.]‘s Articles
 [Pan, Yuanming]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Copyright © 2007-2016  中国科学院青海盐湖研究所 - Feedback
Powered by CSpace