CRYSP: construction and visualization of crystal shapes in natural habits and on planar substrates [0.03%]
CRYSP：构建和可视化自然习性和平面基底上的晶体形状
Xing Zhong Li
Xing Zhong Li
CRYSP has been developed as a crystallographic tool for the construction and visualization of crystal shapes. The input parameters for software are crystal structure files, Miller indices, and corresponding minimum surface energies. A graph...
Elastic and piezoelectric properties of (R)-3-quinuclinidol under pressure: a quantum crystallography study [0.03%]
量子晶体学研究下压力作用于（R）-3-古洛喹醇的弹性及压电性质
Mark A Khainovsky,Svetlana S Sharaya,Nikita E Bogdanov
Mark A Khainovsky
The effect of hydrostatic compression on the elastic and electronic properties of (R)-3-quinuclidinol is studied using quantum crystallography methods. The correlations between microscopic changes in the electron density distribution, macro...
Pee Yew Lee,Chi Wei Wu,Tz Feng Lin et al.
Pee Yew Lee et al.
Platinum nanoparticles with sea-urchin-like morphology were synthesized on Si substrates by using the fluoride-assisted galvanic replacement reaction. The size, density, and crystallinity of the nanoparticles were controlled by adjusting th...
Disappearance of peculiarly large atomic displacement in the high-temperature phase of magnetite with substitution of Fe2+ by Ni2+ and Mn2 [0.03%]
Ni2+和Mn2+取代对高温磁铁石中奇特大原子位移的消除作用
Takumi Kitamura,Takahiro Niimi,Hiroki Okudera
Takumi Kitamura
Single crystal specimens of Fe2.992O4 (magnetite), Fe3-x-yMnx□yO4 (x ≤ 0.980) and Fe3-x-yNix□yO4 (x ≤ 0.513, □ denotes point defects) are prepared using a floating-zone technique, and changes in their structural parameter values with x...
Christo Guguschev,Michael Schulze,Andrea Dittmar et al.
Christo Guguschev et al.
MgO single crystals with diameters between 3.5 and 5 mm and lengths up to 40 mm were grown by the optical floating zone technique (OFZ). Despite challenging material properties such as the high melting point of 2825°C, very high evaporatio...
Spatial distribution of 6s2 lone electron pair in Pb4Na(PO4)3 and stereochemical activity of the 6s2 electron cloud in lead-bearing apatites [0.03%]
含铅磷灰石中Pb4+离子的6s2孤对电子的空间分布及6s2电子云的立体化学活性
Kotomi Hirano,Hiroki Okudera
Kotomi Hirano
Single crystals of lacunary apatite structure-type compound Pb4Na(PO4)3 were prepared with a flux/solid-state-reaction technique and consecutive melt-growth to examine spatial distribution and stereochemical activity of the 6s2 lone electro...
Thermal decomposition of ZnO2 to ZnO: driven by peroxide bond rupture and shear-induced stacking faults [0.03%]
从过氧化物键断裂和剪切诱发的堆垛层错驱动的ZnO₂分解为ZnO
Yu Chen,Honglong Shi,Zhenfei Hu et al.
Yu Chen et al.
This study investigates the thermal decomposition of cubic zinc peroxide (ZnO2) into hexagonal zinc oxide (ZnO) through a combination of Rietveld refinement, bond valence analysis and high-resolution transmission electron microscopy (HRTEM)...
Three polytypes of lapachol, a natural pigment with promising pharmacological properties [0.03%]
三种拉帕乔林多型体的晶体结构及其潜在的药理性质研究
Natasha Di Benedetto,Mario A Macías,Noelia Méndez et al.
Natasha Di Benedetto et al.
The crystal structures of two polymorphs of lapachol [2-hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione, C15H14O3] - a natural pigment relevant in traditional medicine and of considerable scientific interest due to its broad spectrum of...
Modelling the structural evolution and polytypism of micas by tetrahedral transformation and polyhedral volumes [0.03%]
用四面体转化和多面体体积研究云母结构演化及多型性
Noel W Thomas
Noel W Thomas
A computerized analysis of over 450 mica crystal structures is carried out. These data are accessed via the Inorganic Crystal Structure Database (ICSD), whereby unit-cell parameters, atomic coordinates and polyhedron generators resulting fr...
The complex stacking disorder of Fe- and Ru-based 1,1'-(3,6-pyrazabolyl)metallocenes [0.03%]
Fe和Ru基1,1'-(3,6-吡嗪并环酰亚胺)金属ocene的复杂堆叠构象紊乱现象
Berthold Stöger,Alexandr Virovets,Mischa Wenisch
Berthold Stöger
1,1'-(3,6-Pyrazabolyl)ferrocene [Fc(BHpz)2] and the corresponding ruthenocene [Rc(BHpz)2] crystallize as order-disorder (OD) structures with layers of Pma(m) symmetry. Since the m[100] reflection and the a[010] glide reflection planes of ad...