{"title":"具有thcr2si2型结构的SrMg2Ga2","authors":"M. Reimann, S. Matar, Rainer Pöttgen","doi":"10.1515/znb-2023-0028","DOIUrl":null,"url":null,"abstract":"Abstract The gallide SrMg2Ga2 was obtained by direct reaction of the elements in a sealed tantalum ampoule. Single crystals were grown by slowly cooling the sample within a muffle furnace. The SrMg2Ga2 structure was refined from single crystal X-ray diffractometer data: I4/mmm, a = 450.52(7), c = 1169.39(18) pm, wR2 = 0.0349, 164 F2 values, 11 variables. The magnesium and gallium atoms build up a three-dimensional [Mg2Ga2] network which is composed of layers of edge-sharing MgGa4 tetrahedra with 280 pm Mg–Ga. Adjacent layers are condensed by Ga–Ga bonding (253 pm). The strontium atoms fill large Ga8Mg8 cages. Electronic structure calculations within Density Functional Theory (DFT) show charge transfers from Sr and Mg to Ga with ionocovalent behavior. The electronic density of states is dominated by Ga states and reveals metallic behavior. The chemical bonding is strong with dominant Mg–Ga and Ga–Ga mixing.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2023-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"SrMg2Ga2 with ThCr2Si2-type structure\",\"authors\":\"M. Reimann, S. Matar, Rainer Pöttgen\",\"doi\":\"10.1515/znb-2023-0028\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Abstract The gallide SrMg2Ga2 was obtained by direct reaction of the elements in a sealed tantalum ampoule. Single crystals were grown by slowly cooling the sample within a muffle furnace. The SrMg2Ga2 structure was refined from single crystal X-ray diffractometer data: I4/mmm, a = 450.52(7), c = 1169.39(18) pm, wR2 = 0.0349, 164 F2 values, 11 variables. The magnesium and gallium atoms build up a three-dimensional [Mg2Ga2] network which is composed of layers of edge-sharing MgGa4 tetrahedra with 280 pm Mg–Ga. Adjacent layers are condensed by Ga–Ga bonding (253 pm). The strontium atoms fill large Ga8Mg8 cages. Electronic structure calculations within Density Functional Theory (DFT) show charge transfers from Sr and Mg to Ga with ionocovalent behavior. The electronic density of states is dominated by Ga states and reveals metallic behavior. The chemical bonding is strong with dominant Mg–Ga and Ga–Ga mixing.\",\"PeriodicalId\":23831,\"journal\":{\"name\":\"Zeitschrift für Naturforschung B\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-05-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Zeitschrift für Naturforschung B\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1515/znb-2023-0028\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Zeitschrift für Naturforschung B","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1515/znb-2023-0028","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
摘要:在密封钽安瓿中直接反应制备了SrMg2Ga2镓。通过在马弗炉中缓慢冷却样品来生长单晶。根据单晶x射线衍射数据对SrMg2Ga2结构进行细化:I4/mmm, a = 450.52(7)， c = 1169.39(18) pm, wR2 = 0.0349, 164个F2值，11个变量。镁和镓原子组成了一个三维的[Mg2Ga2]网络，该网络由具有280 pm Mg-Ga的边缘共享MgGa4四面体层组成。相邻层由Ga-Ga键合而成(253 pm)。锶原子充满了巨大的ga8m8笼。密度泛函理论(DFT)中的电子结构计算表明，从Sr和Mg到Ga的电荷转移具有离子共价行为。态的电子密度以Ga态为主，表现出金属的行为。化学键强，以Mg-Ga和Ga-Ga混合为主。
Abstract The gallide SrMg2Ga2 was obtained by direct reaction of the elements in a sealed tantalum ampoule. Single crystals were grown by slowly cooling the sample within a muffle furnace. The SrMg2Ga2 structure was refined from single crystal X-ray diffractometer data: I4/mmm, a = 450.52(7), c = 1169.39(18) pm, wR2 = 0.0349, 164 F2 values, 11 variables. The magnesium and gallium atoms build up a three-dimensional [Mg2Ga2] network which is composed of layers of edge-sharing MgGa4 tetrahedra with 280 pm Mg–Ga. Adjacent layers are condensed by Ga–Ga bonding (253 pm). The strontium atoms fill large Ga8Mg8 cages. Electronic structure calculations within Density Functional Theory (DFT) show charge transfers from Sr and Mg to Ga with ionocovalent behavior. The electronic density of states is dominated by Ga states and reveals metallic behavior. The chemical bonding is strong with dominant Mg–Ga and Ga–Ga mixing.
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