Synthesis, crystallographic and theoretical studies of the new Zintl phases Ba(2)Cd(2)Pn(3) (Pn = As, Sb), and the solid solutions (Ba1-xSrx)(2)Cd2Sb3 and Ba2Cd2(Sb1-xAsx)(3)

Saparov B; He H; Zhang XH; Greene R; Bobev S

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Synthesis, crystallographic and theoretical studies of the new Zintl phases Ba(2)Cd(2)Pn(3) (Pn = As, Sb), and the solid solutions (Ba1-xSrx)(2)Cd2Sb3 and Ba2Cd2(Sb1-xAsx)(3)

机译：新Zintl相Ba（2）Cd（2）Pn（3）（Pn = As，Sb）以及固溶体（Ba1-xSrx）（2）Cd2Sb3和Ba2Cd2（Sb1-xAsx）的合成，晶体学和理论研究）（3）

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Two new Zintl compounds Ba2Cd2As3 and Ba2Cd2Sb3 have been synthesized and structurally characterized. They crystallize in a novel monoclinic structure type with the space group C2/m (no. 12), featuring polyanionic layers made of CdPn(4) tetrahedra (Pn = As, Sb) and homoatomic Pn-Pn bonds. The topological relationships between the structure of Ba2Cd2Sb3 and those of BaCd2Sb2 (CaAl2Si2 type) and Ba3Cd2Sb4 ( own type) are discussed as well. Based on electronic structures calculations, carried out by the density-functional method, and resistivity measurements, pure Ba2Cd2As3 is shown to be a small-gap semiconductor and pure Ba2Cd2Sb3 to be a poor metal. The structures of the title compounds are amenable to doping on both cation and pnicogen sites, which could enable fine-tuning the transport properties, and make them promising materials for thermoelectric applications.

机译：已经合成了两种新的Zintl化合物Ba2Cd2As3和Ba2Cd2Sb3，并对其结构进行了表征。它们以空间群C2 / m（第12号）以新型单斜晶结构结晶，其特征在于由CdPn（4）四面体（Pn = As，Sb）和同原子Pn-Pn键组成的聚阴离子层。还讨论了Ba2Cd2Sb3的结构与BaCd2Sb2（CaAl2Si2型）和Ba3Cd2Sb4（自有类型）的结构之间的拓扑关系。根据通过密度函数法进行的电子结构计算和电阻率测量，纯Ba2Cd2As3被证明是一种小间隙半导体，而纯Ba2Cd2Sb3被证明是一种不良金属。标题化合物的结构适合在阳离子和光致变色剂位点上掺杂，这可以使传输特性微调，并使它们成为用于热电应用的有前途的材料。

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《Dalton transactions: An international journal of inorganic chemistry》 |2010年第4期|共8页
作者
Saparov B; He H; Zhang XH; Greene R; Bobev S;
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正文语种 eng
中图分类化学;
关键词
ELECTRONIC-STRUCTURE; THERMOELECTRIC-MATERIALS; CRYSTAL-STRUCTURE; COLORING PROBLEM; CAAL2SI2 STRUCTURE; AB2X2 COMPOUNDS; BI; YB14MN1-XALXSB11; CHALCOGENIDES; TRANSITION;

机译：电子结构;热电材料;晶体结构;着色问题;CAAL2SI2结构;AB2X2化合物;BI;YB14MN1-XALXSB11;硫化物;过渡;

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1. Synthesis, crystallographic and theoretical studies of the new Zintl phases Ba(2)Cd(2)Pn(3) (Pn = As, Sb), and the solid solutions (Ba1-xSrx)(2)Cd2Sb3 and Ba2Cd2(Sb1-xAsx)(3) [J] . Saparov B, He H, Zhang XH, Dalton transactions: An international journal of inorganic chemistry . 2010,第4期

机译：新Zintl相Ba（2）Cd（2）Pn（3）（Pn = As，Sb）以及固溶体（Ba1-xSrx）（2）Cd2Sb3和Ba2Cd2（Sb1-xAsx）的合成，晶体学和理论研究）（3）
2. The influence of replacing the pnicogens As by Sb on the optical properties of the Zintl phases Ba(2)Cd(2)Pn(3) (Pn = As and Sb) [J] . Reshak A. H. Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2015,第Null期

机译：用Sb替代成烟剂As对Zintl相Ba（2）Cd（2）Pn（3）的光学性质的影响（Pn = As和Sb）
3. Zintl phase variations through cation selection. Synthesis and structure of A(21)Cd(4)Pn(18) (A = Eu, Sr, Ba; Pn = Sb, Bi) [J] . Xia SQ, Bobev S Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2008,第6期

机译：Zintl通过阳离子选择的相变。 A（21）Cd（4）Pn（18）（A = Eu，Sr，Ba; Pn = Sb，Bi）的合成和结构
4. AMORPHIZATION / RECRYSTALLIZATION MECHANISM IN THE TERNARY Li_xMPn_4 PHASES (M=Ti, V; Pn=P, As): A THEORETICAL DFT STUDY [C] . Marie-Liesse Doublet, Frederic Lemoigno Electrochemical Society International Symposium on New Trends in Intercalation Compounds for Energy Storage and Conversion; 20030430-20030502; Paris; FR . 2003

机译：三元Li_xMPn_4相（M = Ti，V; Pn = P，As）的电化/再结晶机理：理论DFT研究
5. Pnictogen-based Zintl phases. [D] . Gascoin, Franck Sebastien. 2003

机译：基于光子学的Zintl相。
6. Exploratory Work in the Quaternary System of Ca–Eu–Cd–Sb: Synthesis Crystal and Electronic Structures of New Zintl Solid Solutions [O] . Alexander Ovchinnikov, Gregory M. Darone, Bayrammurad Saparov, 2018

机译：Ca–Eu–Cd–Sb四元体系中的探索性工作：新的Zintl固溶体的合成晶体和电子结构
7. Synthesis and structural characterization of the Zintl phases Na3Ca3TrPn4, Na3Sr3TrPn4, and Na3Eu3TrPn4 (Tr=Al, Ga, In; Pn=P, As, Sb) [O] . Yi Wang, Nian-Tzu Suen, Thabiso Kunene, 2017

机译：Zintl相Na3ca3trpn4，Na3sR3TrPn4和Na3Eu3TrPN4（Tr = Al，Ga，In; Pn = P，As，Sb）的合成和结构表征

Synthesis, crystallographic and theoretical studies of the new Zintl phases Ba(2)Cd(2)Pn(3) (Pn = As, Sb), and the solid solutions (Ba1-xSrx)(2)Cd2Sb3 and Ba2Cd2(Sb1-xAsx)(3)

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