Structure of RbFeO2, refined from a reticular pseudomerohedrally twinned crystal with six domains [0.03%]
基于六重伪对称孪晶的RbFeO2晶体结构 refinement
Jürgen Nuss,Naveed Zafar Ali,Martin Jansen
Jürgen Nuss
RbFeO(2), rubidium oxoferrate, crystallizes as an orthorhombic structure. The crystals under investigation were composed of six individuals representing reticular pseudomerohedral twins with a pseudocubic twin lattice of index 4 because of ...
X-ray powder diffraction structural characterization of Pb1-xBaxZr0.65Ti0.35O3 ceramic [0.03%]
Pb1-xBaxZr0.65Ti0.35O3陶瓷的X射线粉末衍射结构分析
M Mir,V R Mastelaro,P P Neves et al.
M Mir et al.
The structure of Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O(3) (PBZT) ceramic materials with 0.00 < or = x < or = 0.40 was studied using synchrotron X-ray powder diffraction data. According to the Rietveld refinements, the structure of PBZT ceramics wit...
Hexagonal ferrites: a unified model of the (TS)nT series in superspace [0.03%]
超空间中的(TS)nT系列的一体模型——六角形铁氧体案例研究
Ivan Orlov,Lukás Palatinus,Alla Arakcheeva et al.
Ivan Orlov et al.
Hexagonal ferrites represent an extensive family of mixed-layer magnetic materials with periods up to 1500 A along the stacking direction, probably constituting the largest unit cells in the inorganic realm. The (TS)(n)T subfamily includes ...
Zunbeltz Izaola,Santiago González,Luis Elcoro et al.
Zunbeltz Izaola et al.
The structure of pyrrhotite (Fe(1 - x)S with 0.05 < or = x < or = 0.125) has been reinvestigated in the framework of the superspace formalism. A common model with a centrosymmetric superspace group is proposed for the whole family. The atom...
Ryoko Makita,Kiyoaki Tanaka,Yoshichika Onuki et al.
Ryoko Makita et al.
The 4f states of Ce in a typical Kondo crystal, CeB(6), are split into an excited state Gamma(7) and the ground state Gamma(8), with an excitation energy at 560 K. The electron-density distribution of the thermally excited state was measure...
Structure and oxygen mobility in mayenite (Ca12Al14O33): a high-temperature neutron powder diffraction study [0.03%]
高温下水铝石(Ca12Al14O33)的结构和氧迁移行为的中子粉末衍射研究
H Boysen,M Lerch,A Stys et al.
H Boysen et al.
The structure of mayenite, Ca(12)Al(14)O(33), was investigated by neutron powder diffraction up to 1323 K. It has been described previously as a calcium-aluminate framework, in which 32 of the 33 oxygen anions are tightly bound, containing ...
Disorder in pentachloronitrobenzene, C(6)Cl(5)NO(2): a diffuse scattering study [0.03%]
五氯硝基苯的无序性：一个漫散射研究
Lynne H Thomas,T Richard Welberry,Darren J Goossens et al.
Lynne H Thomas et al.
Monte Carlo computer simulation has been used to interpret and model observed single-crystal diffuse X-ray scattering data for pentachloronitrobenzene, C(6)Cl(5)NO(2). Each site in the crystal contains a molecule in one of six different bas...
Comparison of the proton-transfer path in hydrogen bonds from theoretical potential-energy surfaces and the concept of conservation of bond order. II. (N-H...N)(+) hydrogen bonds [0.03%]
氢键转移路径的理论势能面与化学valence概念的比较研究(Ⅱ).(N-H...N)+氢键
Irena Majerz,Ivar Olovsson
Irena Majerz
The quantum-mechanically derived reaction coordinates (QMRC) for the proton transfer in (N-H-N)(+) hydrogen bonds have been derived from ab initio calculations of potential-energy surfaces. A comparison is made between the QMRC and the corr...
Single-crystal-to-single-crystal E --> Z isomerization of tiglic acid in a supramolecular framework [0.03%]
超分子晶格中的丁烯二酸单晶到单晶的E式异构体向Z式异构体的转化
Shao Liang Zheng,Marc Messerschmidt,Philip Coppens
Shao Liang Zheng
The single-crystal-to-single-crystal E --> Z photoisomerization of tiglic acid (2,3-dimethylacrylic acid) occurs in the supramolecular crystals CECR-HTA x 2MeOH x 1.5H(2)O (1) (where HTA = tiglic acid, CECR = C-ethylcalix[4]resorcinarene) w...
Accurate charge density of the tripeptide Ala-Pro-Ala with the maximum entropy method (MEM): influence of data resolution [0.03%]
最大熵法(MEM)计算三肽Ala-Pro-Ala精确电子密度的影响因素及分辨率效应研究
Andreas Hofmann,Roman Kalinowski,Peter Luger et al.
Andreas Hofmann et al.
The accurate electron density of Ala-Pro-Ala is determined by the maximum entropy method (MEM), employing the same reflection data measured at 100 K which was used for a multipole refinement by Kalinowski et al. [(2007), Acta Cryst. Accepte...