共查询到20条相似文献,搜索用时 15 毫秒
1.
在惰性气氛氩气保护下,通过高温固相反应合成得到了一个新的二元极性金属间化合物LuSn2。经X-射线单晶衍射与元素分析等方法确定了其晶体结构。LuSn2属正交晶系,空间群为Cmcm,晶体学参数a=0.435 11(10)nm,b=1.601 6(4)nm,c=0.427 80(8)nm,V=0.298 12(11)nm3,Z=4,R1=0.017 0,wR2=0.032 4。LuSn2属于ZrSi2结构类型,其结构中包含有一维"之"字型Sn链与二维四方格子状Sn层,Lu原子排列在Sn链与Sn层的空隙中。能带结构计算表明LuSn2呈金属导电性。 相似文献
2.
EuMg6Sn3.67 has been synthesized by reacting the mixture of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction study. EuMg6Sn3.67 crystallizes in hexagonal space group P63/m (No. 176) with a = 11.7259(4), c = 4.5507(2), V = 541.88(4)3 , Z = 2, Mr = 734.60, Dc = 4.502 g/cm3 , μ = 14.348 mm-1 , F(000) = 638, the final R = 0.0128 and wR = 0.0378 for 464 observed reflections with Ⅰ > 2σ(Ⅰ). EuMg6Sn3.67 is closely related to the Ba2Mg12Ge7.33 structure type and features a three-dimensional Mg6Sn3.67 framework with one-dimensional hexagonal tunnels along the c-axis occupied by the Eu atoms. Electronic structure calculation indicates that the title compound is metallic. 相似文献
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A new intermetallic compound,Tb3Co4Sn13,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.Tb3Co4Sn13 crystallizes in cubic,space group Pm3n(No.223) with a = 9.5072(2) ,V = 859.33(3) 3,Z = 2,Mr = 2255.45,Dc = 8.717 g/cm3,μ = 34.369 mm-1,F(000) = 1906,and the final R = 0.0140 and wR = 0.0312 for 199 observed reflections with I > 2σ(I).The structure of Tb3Co4Sn13 belongs to the Yb3Rh4Sn13 type.It is isostructural with RE3Co4Sn13(RE = La,Ce),featuring a 3D [Co4Sn12] framework based on [CoSn6] trigonal prisms.The [CoSn6] trigonal prisms are interconnected via corner-sharing and Sn-Sn bonds to form a 3D [Co4Sn12] framework.The other Sn and Tb atoms are located in the spacers of the 3D framework.Band structure calculations indicate that Tb3Co4Sn13 is metallic. 相似文献
4.
LEI Xiao-Wu MAO Jiang-Gao 《结构化学》2007,26(12):1403-1408
A new polar intermetallic compound, Eu3Sn5, has been synthesized by solid-state reaction of the corresponding pure elements in a stoichiometric ratio in a welded tantalum tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Eu3Sn5 crystallizes in orthorhombic, space group Cmcm with a = 10.466(11), b = 8.445(8), c = 10.662(12) , V = 942.4(17) 3, Z = 4, Mr = 1049.33, Dc = 7.396 g/cm3, μ = 32.578 mm-1, F(000) = 1756, the final R = 0.0236 and wR = 0.0472 for 535 observed reflections with I > 2σ(I). Its structure belongs to the modified Pu3Pd5 type. It is isostructural with Sr3Sn5 and Ba3Sn5, featuring [Sn5] square pyramidal clusters described as "arachno" according to the Wade-Mingos electron counting rules. The europium cations are located at the voids between the square pyramidal clusters. Results of the extended Hückel band structure calculations indicate that Eu3Sn5 is metallic. 相似文献
5.
Terbium copper disulfide, TbCuS2, has been synthesized in the reaction of the elements in a KI flux at 850 ℃. The compound crystallizes in space group P21/c of the monoclinic system with four formula units in a cell of dimensions of a= 0.639 3(1) nm, b=0.702 5(1) nm, c=0.670 8(1) nm, β=98.097(4)°, and V=0.298 3(1) nm3 at 153 K. The structure comprises two-dimensional 2∞[CuS2] layers along [100] separated by the Tb atoms. In the structure, each Tb and Cu atoms are coordinated to seven and four S atoms, respectively. CSD: 415490. 相似文献
6.
A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Sm3In5 crystallizes in orthorhombic, space group Cmcm with a = 10.0137(8), b = 8.1211(7), c = 10.3858(8) , V = 844.60(1) 3, Z = 4, Mr = 1025.15, Dc = 8.062 g/cm3, μ = 33.791 mm-1, F(000) = 1724, the final R = 0.0346 and wR = 0.0775 for 533 observed reflections with I > 2σ(I). The structure of Sm3In5 belongs to the modified Pu3Pd5 type. It is isostructural with La3In5 and β-Y3In5, containing one-dimensional (1D) [In5] cluster chains along the c-axis, which are weakly interconnected via In-In bonds (3.345 ) to form a three-dimensional (3D) structure. The samarium cations are located at the voids between the 1D [In5] cluster chains. Band structure calculations based on Density Function Theory (DFT) method indicate that Sm3In5 is metallic. 相似文献
7.
在惰性气氛氩气保护下,通过高温固相反应合成得到了一个二元极性金属间化合物MgIn2。经X-射线单晶衍射与元素分析等方法确定了其晶体结构。MgIn2属立方体系,空间群为Fd3m(No.227),晶体学参数a=0.956 13(16)nm,V=0.874 1(3)nm3,Z=8,R1=0.035 3,wR2=0.082 8。MgIn2属于CaAl2结构类型,其结构特征为[In4]四面体通过共用顶点In原子链接而成的三维框架结构,Mg原子填充在三维框架的空隙中。能带结构计算表明MgIn2属于金属性的化合物。 相似文献
8.
Jean-Claude Champarnaud-Mesjard Bernard Frit Abdeslam Chagraoui Abdelmjid Taïri 《无机化学与普通化学杂志》1996,622(11):1907-1912
Bi2Te2WO10 crystallises in the monoclinic system (space group C2/c, Z = 4) with a = 12.4972(7) Å, b = 5.6414(3) Å, c = 12.2705(6) Å and β = 91.38(3)°. The structure has been solved by means of single crystal X-ray diffraction data analysis. The reliability factors are R1 = 0.030 and wR2 = 0.065 for 1258 structure factors and 70 parameters. The Bi2Te2WO10 crystal structure can be described as a regular stacking along the Ox axis of polyhedral layers with the stereochemically active lone pairs E of the BiIII and TeIV atoms all located between these layers. The cohesion of the three-dimensional network is therefore only ensured between succesive layers by weak Bi? O(5) bonds. 相似文献
9.
Novel binaphthylamide has been synthesized and characterized by IR and 1H NMR spectra. The crystal structure of the compound was determined by X-ray diffraction (MoK radiation, 8629 reflections,RF = 0.0436, RW= 0.0856). Monoclinic crystals with unit cell parameters a=10.796(3), b=11.441(3), and c=34.565(9) , Z=4. The results reveal that the title compound forms a supramolecular structure. 相似文献
10.
Raimund Ziegler Felix R. S. Purtscher Prof. Dr. Thomas S. Hofer Prof. Dr. Hubert Huppertz 《欧洲无机化学杂志》2023,26(21):e202300120
Ag2B4O7 is synthesized at high-pressure/high-temperature conditions of 11 GPa and 1073 K in a multianvil device. It crystallizes in the monoclinic centrosymmetric space group P21/c (no. 14) with four formula units per unit cell (Z=4). The cell parameters are a=787.53(3), b=651.63(2), c=943.88(3) pm, β=107.911(2)°, and V=460.90(3) Å3. Ag2B4O7 crystallizes in a unique crystal structure that consists of complex anionic borate layers with Ag+ ions in between. Additionally, the silver cations show argentophilic interactions. The compound was analysed via single-crystal and powder diffraction as well as infrared spectroscopy. Furthermore, theoretical calculations at HSEsol level were conducted. 相似文献
11.
Milica D. Milosavljević Dr. Ulrich Burkhardt Prof. Dr. Philip J. W. Moll Dr. Markus König Dr. Horst Borrmann Prof. Yuri Grin 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(57):14209-14216
In a joint effort utilizing modified sample preparation, microscopy, X-ray diffraction and micro-fabrication, it became possible to prepare single crystals of the “hidden” phase AlCr2. High-resolution X-ray diffraction analysis is described in detail for two crystals with the similar overall composition, but different degree of disorder, which seems to be the main cause for the differing unit cell parameters. Chemical bonding analysis of AlCr2 in comparison to prototypical MoSi2 shows pronounced differences reflecting the interchange of main group element vs. transition metal as majority component. 相似文献
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ZHAO Dan ;CHENG Wen-Dan ;XIE Zhi ;ZHANG Hao ;ZHANG Wei-Long ;YANG Song-Lin ;GENG Lei 《结构化学》2009,28(12):1569-1574
Solid-state reaction of praseodymium (III) oxide,K2CO3 and MoO3 at high temperature leads to a potassium lanthanide double molybdate,namely,KPr(MoO4)2. The structural and optical properties of the title compound have been investigated by means of single-crystal X-ray diffraction and spectroscopic measurements at room temperature. KPr(MoO4)2 crystallizes in tetragonal,space group I41/a with a = 5.401(3),c = 12.044(10),Z = 2 and R (I 〉 2σ(I)) = 0.0416. It features the famous scheelite-type structure (CaWO4),which can be thought as the substitution of two Ca^2+ ions in CaWO4 by a couple of K^+ and Pr^3+ ions in a statistical manner,and W^6+ by Mo^6+ cations. 相似文献
14.
苯并咪唑衍生物的合成、晶体结构及量子化学计算 总被引:8,自引:0,他引:8
合成了两种苯并咪唑衍生物:2-苄基-苯并咪唑(1)和1-苄基-2-苯基-苯并咪唑(2).用元素分析、红外光谱和核磁共振氢谱对产物进行了表征,并且测定了它们的单晶结构.化合物1属正交晶系,空间群Pbca, a=0.93783(6) nm, b=0.97155(6) nm, c=2.49187(16) nm, V=2.2705(2) nm3, Dc=1.218 g/cm3, Z=8, F(000)=880, μ=0.073 mm-1, R=0.0816, wR=0.1698, GOF=0.948.化合物2属单斜晶系,空间群P21/c, a=0.60272(12) nm, b=1.7059(3) nm, c=1.5257(3) nm, β=91.45(3)°, V=1.5682(5) nm3, Dc=1.204 g/cm3, Z=4, F(000)=600, μ=0.071 mm-1, R=0.0730, wR=0.1215, GOF=1.191.采用量子化学方法,在B3LYP/6-31G·水平上计算了标题化合物1和2的优化构型、电荷分布和热力学函数. 相似文献
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Fu‐Sheng Guo Yan‐Cong Chen Ming‐Liang Tong Akseli Mansikkamki Richard A. Layfield 《Angewandte Chemie (International ed. in English)》2019,58(30):10163-10167
Abstraction of iodide from [(η5‐C5iPr5)2UI] ( 1 ) produced the cationic uranium(III) metallocene [(η5‐C5iPr5)2U]+ ( 2 ) as a salt of [B(C6F5)4]?. The structure of 2 consists of unsymmetrically bonded cyclopentadienyl ligands and a bending angle of 167.82° at uranium. Analysis of the bonding in 2 showed that the uranium 5f orbitals are strongly split and mixed with the ligand orbitals, thus leading to non‐negligible covalent contributions to the bonding. Investigation of the dynamic magnetic properties of 2 revealed that the 5f covalency leads to partially quenched anisotropy and fast magnetic relaxation in zero applied magnetic field. Application of a magnetic field leads to dominant relaxation by a Raman process. 相似文献
17.
LIN Wei-Chen GUO Wei-Gang WANG Li-Hua MA Xiu-Ling XIANG Sheng-Chang ZHANG Zhang-Jing 《结构化学》2014,33(4):591-596
A new Zn-citrate coordination complex {K[Zn(C6H5O7)(H2O)]}n(1) was synthesized via hydrothermal reaction. In the crystal structure of complex 1, each citrate serves as the quadricdentate ligand coordinating to three Zn(II) ions, forming a zigzag chain, and such chains are further connected into a 3D network by the K+ linkers. Crystal data for complex 1: triclinic, space group P1, a = 7.3487(9), b = 7.5397(6), c = 9.6772(8) ?, α = 76.894(8), β = 68.260(10), γ = 65.155(10)°, V = 450.34(7) ?3 and Z = 2. Other characterizations by elemental analysis, IR, TG and fluorescence were also described. 相似文献
18.
GUO Sheng-Ping ZENG Hui-Yi JIANG Xiao-Ming GUO Guo-Cong 《结构化学》2009,28(11):1448-1452
A new quaternary sulfide, Al0.36Sm3Ge0.98S7 1, has been prepared by a facile solidstate reaction, and its crystal structure was determined by single-crystal X-ray diffraction analysis. It crystallizes in the hexagonal space group P63 with a = 9.964(1), c = 5.768(2)A, V = 495.9(1)A^3 and Z = 2. In the crystal structure of 1, Al^3+ and Ge^4+ occupy the octahedral and tetrahedral interspaces of the 3-D main-framework constructed by SmS8 bicapped trigonal prisms, respectively. The investigation of optical and magnetic properties of 1 indicates that its optical band gap is 2.18 eV and it shows antiferromagnetic-like interaction. 相似文献
19.
FAN Cheng CHEN Chang-Neng MA Cheng-BingCHEN Feng LIU Qiu-Tian 《结构化学》2002,21(6):643-645
<正>A new kind of Cu (II) complex [Cu(tpmb)2Cl2]·CH3OH·H2O (tpmb = 1,3,5-tri(2-pyrimidinyl)sulfanylmethyl-2,4,6-trimethylbenzene) was synthesized, and its structure has been determined by X-ray single-crystal diffraction. It crystallizes in the triclinic, space group P 1 with a = 8.8397(2), b = 13.327(3), c = 13.926(3) A, α = 63.27(3), β = 86.96(3), r = 80.68(3)°, V = 1445.6(5) A3, C49H51Cl2CuN12O2S6, Mr= 1166.82,Z=1, F(000) = 604, Dc = 1.340 g/cm3, μ = 0.735 mm-1, R = 0.0545 and wR = 0.1575 for 4521 observed reflections (I > 2σ(I)). X-ray analysis reveals that the Cu (II) ion is coordinated by two Cl- anions and two nitrogen atoms from different pyrimidine groups, forming a square structure. 相似文献
20.
1mTRODUCTIONAzamacrocyclicligandsandtheirmacrocyclicderivativeswithincorporatingpendantarmsgroupshavereceivedmuchattentionfortheirusesiniontransportandasmodelsinbiomimicresearchc1-51.Recentlymuchattentionisespeciallyfocusedonstudyingtransitionmetalcomplexesofmacrocycles"-".Conversely,onlyafewre-Portsareaboutcomplexesofmixedoxygen-nitrogendonormacrocyclesincorporatingtwoPendantarms,mostofwhicharecarboxylicacidgroups.Theymaybeappliedinionidentification,iontransportandionseparation"-"'aswell… 相似文献