Crystal structural refinement for NdAlSi

The compound NdAlSi was studied using X-ray powder diffraction technique and refined by the Rietveld method. The compound NdAlSi has tetragonal α-ThSiE-type structure, space group I41/amd （No. 141）, Z = 4, and the lattice parameters a = 0.41991（1） nm, c = 1.44916（3） nm. The Smith and Snyder figure of merit FN is F30= 103.1（36）. The R-factors of Rietveld refinement are Rp= 0.113 and Rwp= 0.148, respectively. The X-ray powder diffraction data is presented in this article.     

Zr—Mn—Ni系Laves相贮氢合金中的Zr—Ni相及其晶体结构研究

采用Ｘ射线粉末衍射和Ｒｉｅｔｖｅｌｄ全谱拟事分析,详细地研究了Ｚｒ（Ｍｎ１－ｘＮｉｘ）２（ｘ＝０．４０～０．７５）三元Ｌａｖｅｓ相贮氢合金中形成Ｚｒ－Ｎｉ相的类型及其晶体结构。实验结果表明：Ｚｒ－Ｍｎ－Ｎｉ合金中出现的Ｚ４－Ｍｎ－Ｎｉ合金中出现的Ｚｒ－Ｎｉ相包括ＺｒＮｉ、Ｚｒ９Ｎｉ１１和Ｚｒ７Ｎｉ１０３类,ｒ－Ｎｉ相类型与合金中的Ｎｉ含量有关。其中,ＺｒＮｉ相在ｘ＝０．４０～０．５０范围内出现,Ｚ     

Crystal structure determination of CoGeTe from powder diffraction data

The crystal structure of cobalt germanium telluride CoGeTe has been determined by direct methods using integrate intensities of conventional X-ray powder diffraction data and subsequently refined with the Rietveld method. The title compound was prepared by heating of stoichiometric amount of Co, Ge and Te in silica glass tube at 670 °C.CoGeTe adopts orthorhombic symmetry, space group Pbca with unit cell parameters a = 6.1892(4) Å, b = 6.2285(4) Å, c = 11.1240(6) Å, V = 428.8(1) Å³ and Z = 8. Its crystal structure is formed by [CoGe₃Te₃] octahedra sharing both edges and corners. CoGeTe represents a ternary ordered variant of α-NiAs₂ type structure. An important feature present in CoGeTe is an occurrence of short Co–Co distance across the shared edge of [CoGe₃Te₃] octahedra. Differential thermal analysis (DTA) has revealed that CoGeTe melts incongruently at about 725 °C; CoGeTe decomposes into GeTe, CoGe and CoTe₂. Temperature dependence of the electrical conductivity and value of Seebeck coefficient at 300 K are also reported.     

六钛酸钾纳米线的结构分析

采用X射线粉末衍射Rietveld精修方法和高分辨电子显微方法分析了六钛酸钾纳米线的品体结构。X射线精修结果表明纳米线的晶体结构与六钛酸钾晶须结构相同。高分辨电子显微像模拟计算所得的像与高分辨像匹配良好，且与X射线结构精修所得结构模型相符。纳米线的生长方向平行于K2Ti6O13结构的[010]方向。     

Ca2KNa（PO4）2结构的大角度XRD测定

通过大角度的粉末X射线衍射测定了正磷酸钠钾钙[(Ca2KNa(PO4)2)]晶体陶瓷的晶格参数，分析化学纯度的碳酸钙，磷酸二氢钾、磷酸二氢钠按照2：1：1的摩尔比混合后于1300摄氏度高温反应4h，得到了组合符合Ca2KNa(PO4)2的正磷酸钠钾钙陶瓷，在10度－130度的2θ扫描角范围内，在室温下进行粉末X射线衍射。测定结果显示，高温合成的Ca2KN2(PO4)2晶体相是α－CaKPO4和α－CaNaPO4晶体的高温固溶体，呈六方晶体结构，晶格参数为：α0＝0．54396nm,C0=0.72976nm，晶胞体积V＝0．187nm^3.     

Yb：KY（WO4）2晶体生长及缺陷分析

采用顶部籽晶提拉法(TSSG)从助溶剂K2W2O7中生长出尺寸为25 mm×21 mm×18 mm的YbKY(WO4)2激光晶体.对原料进行了预烧,有效地抑制了原料的挥发.采用XRD,热重-差热分析(TG-DTA)及红外光谱对样品进行了表征.实验表明所生长的晶体为β-YbKYW.用偏光显微镜对晶体生长条纹、生长丘、生长台阶和包裹物等缺陷进行了观察,认为它们形成的原因是晶体生长工艺不稳定,温度梯度过大,拉速和降温速率过快等.     

UFeGa5单晶生长及晶体结构研究

采用镓自助熔剂的方法生长出了UFeGa5单晶,采用X射线衍射技术和Rietveld方法对UFeGa5晶体结构进行了研究。结果表明:生长出的UFeGa5单晶体结构完整,结晶性好。UFeGa5具有HoCoGa5型四方结构,空间群为P4/mmm(No.123),其晶格常数为a=0.42533(2)nm,c=0.67298(3)nm,并得到了透射电镜(TEM)实验验证。     

Ti(Cu,Pt)2和Ti(Cu,Pt)3相的晶体结构和弹性性能(英文)

利用X射线粉末衍射数据结合Rietveld结构精修方法研究并确定两个新三元相Ti(Cu,Pt)₂和Ti(Cu,Pt)₃的晶体结构。使用电子探针(EPMA)检测样品的成分,同时结合纳米压痕技术和第一性原理计算对其弹性性能进行研究。研究发现,Ti(Cu,Pt)₂的空间群为Amm2(No.38),与VAu₂有着相同的结构类型。Ti(Cu,Pt)₃的结构为四方晶系的AlPt₃结构类型,属于P4/mmm空间群(No.123)。纳米压痕测量和第一性原理计算表明,Ti(Cu,Pt)₂的弹性模量随Pt含量的增加先增大,然后减小;而Ti(Cu,Pt)₃的弹性模量随Pt含量的增加几乎呈线性增加。     

Zr—Mn—V—Ni储氢电极合金中Zr—Ni相形成及其晶体结构研究

Ｚｒ（Ｍｎ０．４５－ｘＮｉ０．５５Ｖｘ）２（ｘ＝０．０５～０．４０）Ｌａｖｅｓ相储氢合金中的Ｚｒ－Ｎｉ相类型主要有ＺｒＮｉ和Ｚｒ９Ｎｉ１１相。ＺｒＮｉ１１相在整个研究的成分范围内出现,而 ＺｒＮｉ相仅在ｘ＝０．２０－０．４０范围内出现。Ｚｒ９Ｎｉ１１相的含量与合金中的 Ｍｎ、Ｖ含量关系不大,而ＺｒＮｉ相的含量随合金中的Ｍｎ、Ｖ含量变化呈增加趋势。Ｚｒ９Ｎｉ１１和ＺｒＮｉ相的晶格常数随合金中的Ｍｎ、Ｖ含量变化而出现波动。Ｚｒ９Ｎｉ１１相为长程有序结构,有序堆垛方向为［１００］和［０１０］,同时ＺｒＮｉ１１相基本上被包围在Ｃ１５相中间,并与Ｃ１５相存在一定取向关系,Ｚｒ９Ｎｉ１１相的＜１１１＞晶向与Ｃ１５相的＜１１０＞晶向基本平行,两者的差值在２°～３°之间。     

Effect of A site and B site doping on structural, thermal, and dielectric properties of BiFeO3 ceramics

Polycrystalline Bi_1−xBa_xFe_1−yM_yO₃ (M = Co and Mn; x = 0.1, y = 0.1) were synthesized by solid-state route method to study the compositional driven structural transformations in multiferroics. Room temperature X-ray diffraction patterns confirmed the formation of perovskite structure. Rietveld-refined crystal structure parameters revealed the existence of rhombohedral R3c symmetry for both the samples. The samples were found to be nearly free from any other secondary phases. Raman analysis reveals that Ba atom substitutes Bi site and Mn and Co atom substitutes Fe site into the BiFeO₃ with the shifting of phonon modes. The red shift is attributed to Co or Mn doping where as blue shift occurs from Ba doping. The differential scanning calorimetry reveals the corresponding Neel temperature 370 °C and 326 °C for Co and Mn doped samples. Ba and Co substitution with x = 0.1 and y = 0.1 has not affected the Neel temperature of the parent BiFeO₃ as well of Ba and Mn substitution. The variation of frequency dispersion in permittivity and loss pattern due to A-site and B-site substitution in BiFeO₃ was observed in the dielectric response curve.     

Phase relations and hydrogenation behavior of （La1-xMgx）3Al alloys

The crystal structures and hydrogenation behavior of （La1-xMgx）3Al （x = 0.1, 0.2, 0.3, and 0.4） alloys were investigated. It was found that the alloys with x = 0.1 and 0.2 consist of La（Mg,Al）, La, and a novel phase. The novel phase was determined as La2Al. It is shown that the amount of La2Al decreases as the Mg content increases. When x increases to 0.3, only La（Mg,Al） and a small amount of La2Al exist. When x is 0.4, La2Al phase disappears and the alloy contains both La（Mg,Al） and La（Al,Mg）2 Laves phase. The （Lao.9MgoA）3Al and （La0.TMg0.3）3Al alloys can be decomposed into LaH3, MgH2, and La2Al5 by the absorption of hydrogen at 473 K.     

Crystal growth and structure of La3MGa5O14 (M=Ti, Zr, Hf)

La₃M⁴⁺Ga₅O₁₄ (M=Ti, Zr, Hf) compounds were crystallized using the micro-pulling down and Czochralski techniques. Both growth methods showed that these three crystals are peritectic compounds. The structure of La₃TiGa₅O₁₄ (LTiG) crystal was refined using single-crystal X-ray diffraction data. LTiG was observed to be isostructural to Ca₃Ga₂Ge₄O₁₄ (P321 (No.150), Z=1) and the lattice parameters are a=8.223(1), c=5.109(1) Å. The Ti atoms were found to occupy octahedral (1a) and tetrahedral (3f) sites coordinated by six and four oxygen atoms, respectively.     

Red photoluminescence properties and crystal structure of sodium rare earth oxyborate

The subsolidus phase relations of the system Y₂O₃–Na₂O–B₂O₃ are reported. There are seven binary compounds and two ternary compounds in this system. A new ternary compound Na₂Y₂B₂O₇ is identified. The structure has been determined for the compound Na₂Y₂B₂O₇ from powder X-ray diffraction. The lattice constants of P2₁/c for the compound Na₂Y₂B₂O₇ are a=10.5993(1) Å, b=6.2311(1) Å, c=10.2247(1) Å, β=117.756(1)° and z=4. The structure can be described as being made up of isolated BO₃ triangles and YO₈ polyhedra. The photoluminescence properties of Eu ion-doped Na₂Y₂B₂O₇ and Na₃Y(BO₃)₂ show strong red-emission of the ⁵D₀–⁷F₂ transitions at 611 and 615 nm, respectively. The results of emission spectra are in good agreement with the crystallographic study. The relationship between Eu ion content and emission intensity is analyzed too.     

Crystal structures and hydrogenation behavior of （Ca0.9Sr0.08（Al1-xZnx）3 alloys

The crystal structures and hydrogenation behavior of the （Ca0.9Sr0.1）8（Al1-xZnx）3 （x = 0, 0.1, 0.2, 0.3 and 0.4） alloys were investigated. The new phase （Ca,Sr）E（Al,Zn） was found whenx 〉 0.1. （Ca, Sr）E（Al,Zn） crystallizes in space group 14/mmm （A-139）. The lattice parameters were calculated to be a = b = 1.1616（2） nm, c = 1.6422（4） nm. Zn atoms occupy the 8h and 16n sites together with Al atoms. The （Ca0.9Sr0.1）8Al3 alloy only contains a single Ca8Al3 phase. The （Ca0.9Sr0.1）8（Al1-xZnx）3 alloys consist of Ca8Al3, CasZn3, Ca and （Ca,Sr）2（Al,Zn） phases when x is from 0.1 to 0.3. As x increasing to 0.4, the alloy consists of （Ca,Sr）E（Al,Zn）, Ca8Zn3 and Ca. The hydrogenated （Ca0.9Sr0.1）8Al3 and （Ca0.9Sr0.1）8（Al0.9Zn0.1）3 samples consist of CartE and Al. The （Ca0.9Sr0.1）8（Al1-xZnx）3 （x = 0.2, 0.3 and 0.4） samples can be hydrogenated into CaH2, Al and CaZnl3 under a hydrogen pressure of 5 MPa at 473 K.     

Er3 :NaY(WO4)2晶体的生长与性能

采用提拉法生长出了四方晶系白钨矿结构的掺铒钨酸钇钠晶体[分子式为Er3 :NaY(WO4)2,简称Er:NYW].通过XRD分析得到晶体的晶胞参数a=b=0.5279nm,c=1.1285nm.讨论了Er:NYW晶体的生长工艺,得出晶体生长的最佳工艺参数为:拉速2mm/h,转速35r/min,冷却速率18℃/h,最佳的轴向温度梯度为液面上0.7～1℃/mm.测试了Er:NYW晶体的Raman光谱,讨论了晶体的振动归属.由吸收光谱和荧光光谱可知,在1540、978、801 nm附近的吸收峰较强、较宽,有利于用半导体激光二极管泵浦.     

Crystal structures of R2Pd2Pb (R = Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) compounds

The crystal structures of the R₂Pd₂Pb (R=Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) compounds were determined using X-ray powder diffraction. The investigated compounds crystallize with Mo₂FeB₂ structure type (space group P4/mbm, Pearson code tP10). The importance of stabilization by polar intermetallic R–Pd bonding is underscored by a bonding analysis derived from electronic band structure calculations.     

掺钕钨酸钆钾激光晶体生长及性能研究

采用顶部籽晶提拉法(TSSG)生长出Nd3+:KGd(WO4)2晶体,测得Nd3+实际掺杂浓度3.2at%。测得样品的吸收光谱及荧光光谱,计算得出808nm处吸收截面为0.6799×10-20cm2;荧光输出波长为1068nm和1351nm,测得荧光寿命为112μs。对不同尺寸的两样品进行了激光实验,当LD泵浦源输出功率为900mW时,分别获得326mW,305mW的1064nm激光输出,斜效率分别为62.7%和57.8%。水平和垂直两个方向上光束传输因子M2均小于1.2。经倍频获得532nm的绿光。用Cr:LuAG作为可饱和吸收体进行调Q实验,重复频率为15kHz时,脉冲宽为170ns。     

Crystal structures of the Ag4HgGe2S7 and Ag4CdGe2S7 compounds

The crystal structures of the Ag₄HgGe₂S₇ and Ag₄CdGe₂S₇ compounds were investigated using X-ray powder diffraction. These compounds crystallize in the monoclinic Cc space group with the lattice parameters a=1.74546(8), b=0.68093(2), c=1.05342(3) nm, β=93.398(3)° for Ag₄HgGe₂S₇ and a=1.74364(8), b=0.68334(3), c=1.05350(4) nm, β=93.589(3)° for Ag₄CdGe₂S₇. Atomic parameters were refined in the isotropic approximation (R_I=0.0761 and R_I=0.0727, respectively).     

Crystal structure of the R3Ag1−δSiS7 (R = La, Ce, Pr, Nd, Sm, δ = 0.10–0.23) compounds

The crystal structure of the R₃Ag_1−δSiS₇ (R = La, Ce, Pr, Nd, Sm, δ = 0.10–0.23, space group P6₃, Pearson symbol hP23.80 − 23.54) compounds were determined by means of X-ray single crystal diffraction (a = 1.04168(8) nm, c = 0.57825(4) nm, R1 = 0.0116 for La₃Ag_0.90SiS₇; a = 1.0312(1) nm, c = 0.57395(7) nm, R1 = 0.0152 for Ce₃Ag_0.82SiS₇; a = 1.0248(1) nm, c = 0.57223(5) nm, R1 = 0.0105 for Pr₃Ag_0.85SiS₇; a = 1.0192(1) nm, c = 0.57020(6) nm, R1 = 0.0292 for Nd₃Ag_0.81SiS₇, a = 1.0100(1) nm, c = 0.56643(6) nm, R1 = 0.0208 for Sm₃Ag_0.77SiS₇. Gradual decrease of the silver amount in the series of chalcogenides was found.