白光LED用Ca_8Mg(SiO_4)_4Cl_2:Eu~(2+),Dy~(3+)发光粉的发光性能

采用高温固相法合成了白光LED用Ca8Mg(SiO4)4Cl2:Eu和Ca8Mg(SiO4)4Cl2:Eu,Dy绿色发光粉。研究发现:共掺Dy可以明显地提高Ca8Mg(SiO4)4Cl2:Eu发光粉的发光性能,表明Dy3+和Eu2+之间存在着能量传递过程。当Dy3+的最佳掺杂摩尔分数为0.02时,发光粉505nm处绿光发射的强度约提高12%。通过对Dy3+和Eu2+光谱特性的分析,Dy3+和Eu2+之间的能量传递机制可归因于无辐射交叉弛豫。     

Using elemental profiles and stable isotopes to trace the origin of green coffee beans on the global market

A broad elemental profile incorporating 54 elements (Li, Be, B, Na, Mg, Al, P, K, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Rb, Sr, Y, Mo, Pd, Ag, Cd, Sn, Sb, Te, Cs, Ba, La, Ce, Pr, Nd, Sm, Eu, Gd, Dy, Er, Tm, Yb, Re, Ir, Pt, Au, Hg, Tl, Pb, Bi and U) in combination with δ(2) H, δ(13) C, δ(15) N and δ(18) O was used to characterise the composition of 62 green arabica (Coffea arabica) and robusta (Coffea canephora) coffee beans grown in South and Central America, Africa and Asia, the four most internationally renowned areas of production. The δ(2) H, Mg, Fe, Co and Ni content made it possible to correctly assign 95% of green coffee beans to the appropriate variety. Canonical discriminant analysis, performed using δ(13) C, δ(15) N, δ(18) O, Li, Mg, P, K, Mn, Co, Cu, Se, Y, Mo, Cd, La and Ce correctly traced the origin of 98% of coffee beans. Copyright ? 2012 John Wiley & Sons, Ltd.     

AlnMgm (n+m=6,7;m=1,2)团簇的稳定性与电子结构

用遗传算法结合经验势对AlnMgm(n+m=6,7; m=1,2)的低能结构进行全局搜索,用从头计算方法研究了其稳定性和电子结构。计算表明AlnMgm存在多个能量相近的异构体,在AlMg团簇中Mg-Mg相互作用远弱于Al-Al作用,稳定结构中Mg原子倾向于形成更多的Mg-Al键。NBO电荷分析表明Mg向Al转移电子,Al原子上的电荷大小强烈依赖于相连的Mg原子个数。电子结构分析表明随着原子数目的增大,占据轨道能级略有降低,同尺寸下掺杂一个Mg时能级更低;AlMg团簇的能隙约为5.30 eV。     

Al_nMg_m(n+m=6,7;m=1,2)团簇的稳定性与电子结构

用遗传算法结合经验势对AlnMgm(n+m=6,7;m=1,2)的低能结构进行全局搜索,用从头计算方法研究了其稳定性和电子结构.计算表明AlnMgm存在多个能量相近的异构体,在Al Mg团簇中Mg-Mg相互作用远弱于Al-Al作用,稳定结构中Mg原子倾向于形成更多的Mg-Al键.自然键轨道(NBO)电荷分析表明Mg向Al转移电子,Al原子上的电荷大小强烈依赖于相连的Mg原子个数.电子结构分析表明随着原子数目的增大,占据轨道能级略有降低,同尺寸下掺杂一个Mg时能级更低;Al Mg团簇的能隙约为5.30 e V.     

In-Situ Monitoring of Chromium Uptake in Different Parts of the Wheat Seedling (Triticum aestivum) using Laser-Induced Breakdown Spectroscopy

The present work is a methodological study to investigate the effect of chromium (VI) stress on wheat seedlings. Point detection capability of laser-induced breakdown spectroscopy (LIBS) was utilized for the monitoring of in-situ chromium uptake in wheat (Triticum aestivum) seedlings. Chromium accumulation and its effects on other elements in wheat seedling were investigated by comparing the intensities of spectral lines of chromium and other minerals present in the LIBS spectra. In-situ LIBS spectra of the different parts of the wheat seedlings were recorded by directly focusing the laser beam on the surface of root, stem, and leaf of the seedlings grown with and without chromium-containing solutions. The spectra obtained from the different parts (root, stem, and leaf) of the wheat plant were analyzed to determine the distribution pattern/accumulation of chromium. Effect of the chromium uptake on the distribution pattern of other elements like calcium (Ca), magnesium (Mg), sodium (Na), and potassium (K) was also investigated. It was observed that chromium concentrations in plant organs decreased in the following order: roots > leaves > stems.     

Growth and hydrogenation of ultra-thin Mg films on Mo(1 1 1)

The growth and hydrogenation of ultra-thin magnesium overlayers have been investigated on a Mo(1 1 1) single crystal substrate. For increasing magnesium coverages we observe intermediate stages in the TPD and LEISS profiles, which illustrate the transition from one monolayer to multilayer growth. Hydrogen cannot be adsorbed on magnesium films under UHV conditions. However, when evaporating Mg in a hydrogen background, a hydrogen overlayer is seen to adsorb at the Mg surface, due to the catalytic interaction with the Mo(1 1 1) substrate and subsequent spill-over. We show that two monolayers of Mg are necessary to sustain this purely adsorbed state. Using predissociated hydrogen we show that the hydride formation is self-stabilizing and the hydride only decomposes at a temperature where a considerable desorption of magnesium occurs.     

An in situ neutron diffraction measurement of the pressure–temperature evolution of a MgD2:TiD2 mixture

The hydrogen storage capacity of Mg–Ti–H films is approximately five times that of conventional metal hydride electrodes in NiMH-batteries. Mg and Ti are considered to be immiscible in the bulk and the ambient pressure phase diagram of Mg and Ti indicates that no binary stable bulk compounds are formed. However, in the presence of hydrogen, an Mg–Ti–H phase has been obtained by Kyoi et al. using a high pressure synthesis – where magnesium hydride is compacted with different TM-hydrides in an anvil cell at pressures of the order several GPa (4–8 GPa) and at a temperature of 873 K. In this work, we have proved the feasibility of in situ powder diffraction using the Paris–Edinburgh high pressure cell for the observation of structural changes on this system and we propose modifications to improve the output of the experiment.     

镁/镀镍碳纳米管界面特性电子理论研究

建立了复合材料中（镀镍）碳纳米管/镁界面原子集团模型,采用递归法计算了界面电子结构.计算表明：镀镍碳纳米管与镁形成的界面结构能、原子结合能较低,镍能够加大纳米管/基体界面结构的稳定性,促进界面结合强度的提高;在界面镍镀层中镁原子的相互作用能为正,说明镍镀层中的镁原子相互排斥,不能形成原子团簇,具有有序化倾向,形成起到强化界面作用的有序相;碳、镁原子在未镀镍碳纳米管与镁的界面格位能较高,降低界面稳定性,因而界面比较脆弱.碳纳米管镀镍后,镍使界面处镁、碳的格位能大幅降低,界面稳定性增强. 关键词： 复合材料 纳米管 电子结构 界面     

制备温度对(Mg1-x-yBaxSry)1.95SiO4∶0.05Eu 荧光粉三元相图及色像图的影响研究

采用高温固相法分别在1 150,1 200和1 250 ℃制备(Mg_1-x-yBa_xSr_y)_1.95SiO₄∶0.05Eu荧光粉系列样品,通过XRD、PL和紫外发光照相记录,建立起组分-物相-色像对应关系,推导得到其三元色像图,并探讨制备温度对物相及色像影响。物相分析表明：(Mg_1-x-yBa_xSr_y)_1.95SiO₄∶0.05Eu荧光粉物相组成与组分间存在渐变性,从单组分点出发物相组成数目逐渐增多且各物相含量连续变化,在富Ba2+端形成Ba₂SiO₄相单相区;随着温度升高,Ba₂SiO₄单相区扩大(Mg2+(Sr2+)在1 150,1 200和1 250 ℃固溶度为20_at%(30_at%),30_at%(35_at%), 35_at%(40_at%)),混合相区同一组分点物相组元数减少(若该组分点包含α-Sr₂SiO₄和Ba₂SiO₄相则其含量增加)。光谱分析表明：同一样品在365 nm激发下比254 nm激发下绿光波段荧光发射强但红光光波段发射弱;荧光颜色和亮度也随组分、相组成呈渐变性,Ba₂SiO₄单相区为绿色荧光且随Sr2+和Mg2+固溶荧光亮度提高,在混合相区随着Ba2+含量减少荧光颜色由绿变红,红光区域随着Mg2+减少亮度逐渐减弱[如：(Mg_1-ySr_y)₂SiO₄∶Eu系列随y增大由亮红变成暗红];随着温度升高,Ba₂SiO₄单相区内荧光粉亮度整体提高且最亮荧光粉组分中Mg2+和Sr2+固溶度提高;混合相区荧光强度整体提高,且绿色荧光粉组分区域增大(如：在254 nm激发下,(Mg_1-xBa_x)_1.95SiO₄∶0.05Eu系列由红色变成绿色时x_{1 150 ℃}=0.5,x_{1 200 ℃}=0.4,x_{1 250 ℃}=0.3,(Ba_1-ySr_y)_1.95SiO₄∶0.05Eu系列由绿色变成红色时y_{1 150 ℃}=0.6,y_{1 200℃}=0.7,y_{1 250 ℃}=0.8,(Ba_x(Mg_0.2Sr_0.8)_1-x)_1.95SiO₄∶0.05Eu系列由红色变成绿色时x_{1 150 ℃}=0.5,x_{1 200 ℃}=0.4,x_{1 250 ℃}=0.3)。研究建立了(Mg_1-x-yBa_xSr_y)_1.95SiO₄∶0.05Eu粉体组分-结构(相)-制备(温度)-性能(荧光)对应关系;优选出(Mg_0.35Ba_0.6Sr_0.05)_1.95SiO₄∶0.05Eu/(Mg_0.6Sr_0.4)_1.95SiO₄∶0.05Eu等高效绿色/红色荧光粉;发现单相比混合相绿色荧光粉亮度高,固溶度提高有利于Ba₂SiO₄单相绿色荧光粉效率的提高;温度提高扩大了Ba₂SiO₄单相荧光粉、混合相区绿色荧光粉区域,且提高(Mg_1-x-yBa_xSr_y)_1.95SiO₄∶0.05Eu荧光粉整体亮度。由(Mg_1-x-yBa_xSr_y)_1.95SiO₄∶0.05Eu系列荧光粉得出的色像随组分、温度渐变规律可应用于其他组元荧光粉优选,对新发光材料的系统开发具有一定指导意义。     

Adsorption of water molecule on (001) and (110) surfaces of MgH2

First principle calculations have been performed to explore the adsorption characteristics of water molecule on (001) and (110) surfaces of magnesium hydride. The stable adsorption configurations of water molecule on the surfaces of MgH₂ were identified by comparing the total energies of different adsorption states. The (110) surface shows a higher reactivity with H₂O molecule owing to the larger adsorption energy than the (001) surface, and the adsorption mechanisms of water molecule on the two surfaces were clarified from electronic structures. For both (001) and (110) surface adsorptions, the O p orbitals overlapped with the Mg s and p orbitals leading to interactions between O and Mg atoms and weakening the O–H bonds in water molecule. Due to the difference of the bonding strength between O and Mg atoms in the (001) and (110) surfaces, the adsorption energies and configurations of water molecule on the two surfaces are significantly different.     

青碧与青玉的红外光谱特征及意义

青碧为碧玉系列中外观类似青玉的称呼。二者虽外观相似,但青碧价格高很多,故市场上出现了以青玉充青碧售卖的现象。此外,一些出土玉文物中也出现了这类外观的玉石材质,但无法准确判别其类型。这使得快速准确鉴别二者有十分重要的意义。采用紫外-可见光谱、傅里叶变换红外光谱和电子探针分析方法,给出了青碧和青玉样品的谱学特征和矿物的化学组成等特征,并进行了对比分析。二者在紫外-可见反射光谱上没有明显差异,然而,二者的红外光谱特征存在可识别的差异。为了探讨出更有效的鉴别特征,采用了反射和透射两种方法来获取红外光谱。二者的红外光谱总体上一致,有以下可区分差异特征：青碧的红外反射光谱中出现了青玉光谱中未出现的1 050和1 018 cm-1附近吸收峰、肩峰及411 cm-1附近宽肩峰;青玉的红外透射光谱中出现了青碧光谱中未出现的453 cm-1附近肩峰和401 cm-1附近吸收峰。以上可作为快速鉴别青碧和青玉的谱学特征标志。红外透射光谱经朗伯-比尔定律(A=log(1/T))转换后,在3 674,3 661和3 643 cm-1附近处的OH伸缩振动谱带的强度与M1,M3位的Mg及Fe2+含量有很好的相关性。利用以上二者关系计算的Mg(M1+M3)#(在M1和M3位的Mg/(Mg+Fe2+))值可用于鉴别青碧和青玉。青碧的Mg(M1+M3)#值为0.871～0.892,小于青玉0.927～0.949。另外,电子探针分析结果显示青碧和青玉的化学成分存在一定差异：青碧Mg含量(a.p.f.u)为4.45～4.53,比青玉的4.66～4.78小;青碧Fe2+含量为0.28～0.49,大于青玉的0.10～0.23。但部分青碧和青玉间的Mg和Fe2+含量差异不大,说明红外光谱差异除了与成分有一定的关联性外,可能还与结晶时的物理化学条件有关(青碧和青玉的成因类型分别为超基性岩型和白云质大理岩型)。以上红外光谱识别特征不仅在鉴别青碧和青玉上具有重要的宝石学意义,还在古代玉制品源区的判别、产状分析等方面具有潜在的应用价值。     

Design perspectives for creep-resistant magnesium die-casting alloys

The microstructure of die-cast magnesium alloys is highly non-uniform, which leads to a non-uniform distribution of the solidus/homologous temperature in the α(Mg) phase and a non-uniform distribution of deformation stresses and strains in the specimen during creep testing. Experimental observations suggest that significant creep deformation occurs in the α(Mg) phase in and adjacent to the eutectic regions while deformation in the primary α(Mg) dendrites is less pronounced. This article addresses the effect of the non-uniform as-cast microstructure on the creep resistance of die-cast magnesium alloys. Computational thermodynamic simulations were carried out to determine solute segregation, solidus temperature, and the corresponding homologous temperature distribution in the α(Mg) phase. Transmission electron microscopy studies provided evidence of non-uniform creep deformation in the creep-tested specimens. The results suggest that the creep resistance of magnesium alloys is determined by the weakest aggregate and/or phase in the alloy, viz., the α(Mg) phase in and adjacent to the eutectic regions. Microstructural design efforts that increase the homologous temperature or reinforce the eutectic α(Mg) phase hold significant promise for increasing the creep resistance of magnesium alloys.     

Solid-state 25Mg QCPMG NMR of bis(cyclopentadienyl)magnesium

Application of the "quadrupolar Carr-Purcell Meiboom-Gill" (QCPMG) sequence permits the first natural abundance solid-state 25Mg NMR study of an organometallic magnesium compound, bis(cyclopentadienyl)magnesium. Analytical and numerical simulations of both static and magic-angle spinning QCPMG NMR spectra beget an axially symmetric 25Mg electric field gradient (EFG) tensor (quadrupolar asymmetry parameter, eta(Q)=0.01(1)) with a nuclear quadrupole coupling constant of C(Q)=5.80(5)MHz. Restricted Hartree-Fock and hybrid density functional theory (B3LYP) calculations are in good agreement with experimental EFG values and predict a chemical shielding anisotropy of about 40-50 ppm, which we attempt to elucidate by numerical simulations. The parameters and orientation of the 25Mg EFG tensor are rationalized from examination of the crystal structure and molecular symmetry. The NMR properties of the cyclopentadienyl rings are examined by 13C[1H] CPMAS NMR, RHF and hybrid-DFT (B3LYP) calculations, and simulations of the effects of chemical exchange on the 13C powder pattern.     

20种代表性主产区蚕豆样品矿物元素含量及其与烹煮品质的相关性分析

探索矿物元素对蚕豆的烹煮加工适用性影响,本研究选取全国各主产区的20种主要栽培蚕豆,采用ICP-MS方法对子叶和种皮中11种矿物元素进行测定,并对蚕豆的灰分和矿物元素含量与烹煮品质指标进行相关性分析,结果显示蚕豆子叶和种皮中矿质元素含量都存在显著差异,矿物元素含量与蚕豆烹煮品质具有一定的相关性,子叶中矿物元素对于烹煮指标的影响由大至小依次为铝、镁、锌、锰、矿物质总量、灰分含量、磷、铜、钾、硒;种皮中的矿物质含量对烹煮指标的影响依次为镁、铜、钙、铝、钾、矿物质总量。     

Magnesium doping in InAlAs and InGaAs/Mg films lattice-matched to InP grown by MOVPE

Mg-doped InAlAs and InGaAs films were grown at 560 °C lattice matched to InP semi-insulting substrate by metalorganic vapor phase epitaxy (MOVPE) under various Cp₂Mg flow conditions. Hall effect, photoluminescence (PL), high-resolution X-ray diffraction (HR-XRD), and secondary ion mass (SIMS) were the tools used in this work. The crystalline quality and the n-p conversion of the InAlAs and InGaAs/Mg films are described and discussed in relation to the Cp₂Mg flow. Distinguishing triple emission peaks in PL spectra is observed and seems to be strongly dependent on the Cp₂Mg flow. SIMS is employed to analyze the elements in the epitaxial layers. The variation of indium and magnesium components indicates a decrease of magnesium incorporation during the growth of InAlAs layers leading to a contracted lattice. In addition, the magnesium incorporation in the InGaAs lattice during growth has been confirmed by SIMS.     

Beating the miscibility barrier between iron group elements and magnesium by high-pressure alloying

Iron and magnesium are almost immiscible at ambient pressure. The low solubility of Mg in Fe is due to a very large size mismatch between the alloy components. However, the compressibility of Mg is much higher than that of Fe, and therefore the difference in atomic sizes between elements decreases dramatically with pressure. Based on the predictions of ab initio calculations, we demonstrate in a series of experiments in a multianvil apparatus and in electrically and laser-heated diamond anvil cells that high pressure promotes solubility of magnesium in iron. At the megabar pressure range, more than 10 at. % of Mg can dissolve in Fe and then the alloy can be quenched to ambient conditions. A generality of the concept of high-pressure alloying between immiscible elements is demonstrated by its application to two other Fe group elements, Co and Ni.     

(Mg1-x-yBaxSry)1.95SiO4∶0.05Eu荧光粉的光谱研究及紫外激发色像图建立

采用高温固相法制备了新型(Mg1-x-yBaxSry)1.95SiO4∶0.05Eu荧光粉,其中包括3个二元碱土离子配比系列和3个代表性三元碱土离子配比系列(Ba不变而Mg/Sr比连续变化、Mg/Sr比不变而Ba含量连续变化)共计6个系列,并研究其光谱性能(激发谱和发射谱)、紫外(254和365 nm)发光照相记录及CIE值对应色像。借鉴三元相图的建立思路,由这些二元和代表性三元数据推导三元色像图,用于新型荧光粉的系统开发。所制备的荧光粉系列包括:Mg2SiO4-Sr2SiO4,Ba2SiO4-Sr2SiO4,Mg2SiO4-Ba2SiO4,Ba原子比含量为0.2(Mg/Sr原子比连续变化),Ba原子比含量为0.6(Mg/Sr原子比连续变化),Mg/Sr原子比为1/4(Ba原子比含量连续变化系列)。其对应的254 nm激发下光谱性能、发光照相记录、和CIE色像分析表明:Eu离子可以三价和二价形式存在于(Mg1-x-yBaxSry)2SiO4中;二元系列中(Mg1-xBax)2SiO4和(Ba1-ySry)2SiO4基体中随着Ba原子比的增加荧光粉逐渐由红(对应Eu3+5D0→7F1和5D0→7F2电子跃迁窄带发射)变绿(对应Eu2+4fn-15d→4fn电子跃迁发射宽带发射)且前者变化的更快;二元系列中(Mg1-ySry)2SiO4系列为红色荧光粉,且随着Sr含量增加红色发光增大;三元系列中(Bax(Mg0.2Sr0.8)1-x)2SiO4(Mg/Sr=1/4)随着Ba离子量增加荧光粉也逐渐由红变绿,其变化速度介于Mg/Sr比等于0(即Ba2SiO4-Sr2SiO4系列)和Mg/Sr比等于∝(即Ba2SiO4-Mg2SiO4系列);三元系列中(Ba0.2SryMg0.8-y)1.95SiO4为红色荧光粉,而(Ba0.6SryMg0.4-y)2SiO4随着Mg/Sr原子比增加逐渐由红转蓝绿光。365 nm激发下荧光发射的变化规律与254 nm激发下大体一致,但是同一样品在365 nm激发下其绿光波段发射要比254 nm激发要强且其红光波段发射要比254nm激发要弱,故(Mg1-xBax)2SiO4,(Ba1-ySry)2SiO4,(Bax(Mg0.2Sr0.8)1-x)2中对应的由红变绿时Ba含量分别为40at%,60at%,60at%(254 nm激发下60at%,80at%,70at%)且(Ba0.6SryMg0.4-y)2SiO4中由红变绿的Mg/Sr比为1/4(254 nm激发下为2/3)。据此建立Eu掺杂Ba2SiO4-Mg2SiO4-Sr2SiO4紫外激发色像图。借由色像图可知(Mg1-x-yBaxSry)1.95SiO4∶0.05Eu荧光粉紫外激发下发射光变化规律,即基体组分靠近Ba2SiO4端发射绿色而靠近Mg2SiO4或Sr2SiO4端发射红色,Mg/Sr比越大随着Ba原子的增加荧光粉的由红转绿的速度越快;同一样品在365 nm激发下其绿光波段发射要比254 nm激发要强且其红光波段发射要比254 nm激发要弱,(Mg1-x-yBaxSry)1.95SiO4∶0.05Eu荧光粉中当Ba>80at%,Mg>90at%(或Sr>80at%)荧光粉可分别用作高效绿色、红色荧光粉;此外,当组分为(Mg0.8Sr0.2)1.95SiO4∶0.05Eu,(Ba0.8Mg0.16Sr0.04)1.95SiO4∶0.05Eu是紫外激发下(254和365 nm)最好的红色和绿色荧光粉。     

M-RNA碱基复合物(M=Ca~+和Mg~+)特征振动的密度泛函理论分析

采用密度函数理论的B3LYP交换关联能泛函在6-311+G(2df,2p)基组水平上,优化计算了Ca+,Mg+与RNA碱基嘧啶各同分异构体形成稳定复合物的结构,发现其中C1M,T1M和U1M(M=Ca+和Mg+)为最稳定复合物,并对这些复合物红外振动进行了计算.计算结果显示碱基嘧啶单体主要存在的两个红外特征振动,是由环振动和环外氧原子及与其成键的环上碳原子之间产生伸缩振动引起的.当形成复合物时,由于离子的参与,使单体碱基分子的振动情况发生了改变,主要表现在离子倾向于与环外负电子原子N和O原子成键,使与离子直接作用环外原子参与的特征振动频率减小,谱线红移;不与离子直接作用环外原子引起的特征振动频率增大,谱线蓝移.     

基于液氮喷雾式食品流态化速冻机的青刀豆速冻实验研究

速冻是用来保存食品的常用方法之一,而在食品的长期保存的过程中人们一直关心的一个问题是如何能够保持食品的外观、完整性和品质。流态化速冻是实现单体快速冻结的最有效方法之一。我所自行研制了液氮喷雾式食品流态化速冻机。本文便是基于此速冻装置的基础之上,对青刀豆进行速冻试验研究,来分析在不同的冻结条件下对物料的冻结时间、干耗和品质的影响。通过冻结青刀豆复温后的电镜照片,来分析速冻过程中冰晶生长对食品品质的影响。     

Mg 2p shallow core-level and local atomic structure of i-ZnMgRE quasicrystals

We present a detailed analysis of the Mg 2p shallow core-levels measured on icosahedral single-grain ZnMgY, ZnMgHo, and ZnMgEr quasicrystals during a photoelectron microscopy study. The synchrotron radiation photoemission measurements were performed on in situ cleaved samples at a pressure of 10⁻¹⁰ mbar and at low temperature, typically 90-150 K. The Mg 2p photoemission lines are essentially broadened as compared to those of the Mg 2p spin-orbit doublet recorded on the Zn₂Mg crystalline Laves phase. The broadening is associated to the coordination shifts of the Mg 2p level due to the inequivalent magnesium sites in the quasicrystalline lattice. The coordination shifts are calculated on the basis of i-ZnMg(Ho, Y) atomic structure data, recently determined from the pair distribution function analysis. The coordination shifts obtained are up to 0.2 eV. The Mg 2p experimental spectral intensity is nicely reproduced by a superposition of coordination-shifted Mg 2p spin-orbit doublets.