Amirhossein Zareihassangheshlaghi, Jorge Galeano-Cabral, Md Sahab Uddin, Benny Schundelmier, Kaya Wei, Ryan E Baumbach, Susan E Latturner
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Density of states calculations indicate that these materials are semimetals. Single-crystal X-ray diffraction data and elemental analysis for Ba<sub>5</sub>Mg<sub>19</sub>Si<sub>12</sub>, Ba<sub>4.86</sub>Sr<sub>2.94</sub>Mg<sub>16.20</sub>Si<sub>12</sub>, Ba<sub>3.63</sub>Sr<sub>4.20</sub>Mg<sub>16.17</sub>Si<sub>12</sub>, Ba<sub>1.93</sub>Sr<sub>5.99</sub>Mg<sub>16.08</sub>Si<sub>12</sub>, and Sr<sub>7.82</sub>Mg<sub>16.18</sub>Si<sub>12</sub> show occupation of barium and strontium cations in Ho sites, while strontium mixes with magnesium on a specific Ni site. Powder XRD data of products show that they are single phase throughout the sample. Thermoelectric measurements indicate that increasing strontium content and mixing on three cation sites decreases thermal conductivity; it is hypothesized that improved overall thermoelectric behavior is likely due to the rattling of the Sr cations in their positions.</p>","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis of Zintl Phase Metal Silicide Thermoelectric Materials in Magnesium/Zinc Flux.\",\"authors\":\"Amirhossein Zareihassangheshlaghi, Jorge Galeano-Cabral, Md Sahab Uddin, Benny Schundelmier, Kaya Wei, Ryan E Baumbach, Susan E Latturner\",\"doi\":\"10.1021/acs.inorgchem.4c01079\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Zintl phases have potential applications as thermoelectric materials for power generation and cooling owing to their complex crystal structures and unique electronic properties. 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Single-crystal X-ray diffraction data and elemental analysis for Ba<sub>5</sub>Mg<sub>19</sub>Si<sub>12</sub>, Ba<sub>4.86</sub>Sr<sub>2.94</sub>Mg<sub>16.20</sub>Si<sub>12</sub>, Ba<sub>3.63</sub>Sr<sub>4.20</sub>Mg<sub>16.17</sub>Si<sub>12</sub>, Ba<sub>1.93</sub>Sr<sub>5.99</sub>Mg<sub>16.08</sub>Si<sub>12</sub>, and Sr<sub>7.82</sub>Mg<sub>16.18</sub>Si<sub>12</sub> show occupation of barium and strontium cations in Ho sites, while strontium mixes with magnesium on a specific Ni site. Powder XRD data of products show that they are single phase throughout the sample. 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引用次数: 0
摘要
Zintl 相由于其复杂的晶体结构和独特的电子特性,具有作为热电材料用于发电和制冷的潜力。我们在过量的镁/锌通量下进行了硅与钡和锶的反应,合成了 (Ba/Sr)5+xMg19-xSi12 Zintl 相,研究了不同的 Ba/Sr 比率对位点混合和热电性能的影响。(0 < x < 3 的 (Ba/Sr)5+xMg19-xSi12 化合物是电荷平衡的 Zintl 相,采用六方 Ho5Ni19P12 结构类型(空间群 P6̅2m)。状态密度计算表明,这些材料是半金属。Ba5Mg19Si12、Ba4.86Sr2.94Mg16.20Si12、Ba3.63Sr4.20Mg16.17Si12、Ba1.93Sr5.99Mg16.08Si12 和 Sr7.82Mg16.18Si12 的单晶 X 射线衍射数据和元素分析表明,钡和锶阳离子占据了 Ho 位,而锶与镁混合占据了特定的 Ni 位。产品的粉末 XRD 数据显示,它们在整个样品中都是单相的。热电测量结果表明,锶含量的增加和三个阳离子位点上的混合降低了热导率;据推测,整体热电性能的改善可能是由于锶阳离子在其位置上的摇摆。
Synthesis of Zintl Phase Metal Silicide Thermoelectric Materials in Magnesium/Zinc Flux.
Zintl phases have potential applications as thermoelectric materials for power generation and cooling owing to their complex crystal structures and unique electronic properties. We carried out reactions of silicon with barium and strontium in excess Mg/Zn flux to synthesize (Ba/Sr)5+xMg19-xSi12 Zintl phases, investigating the effect of varying Ba/Sr ratio on site mixing and thermoelectric properties. (Ba/Sr)5+xMg19-xSi12 compounds with 0 < x < 3 are charge-balanced Zintl phases which adopt the hexagonal Ho5Ni19P12 structure type (space group P6̅2m). Density of states calculations indicate that these materials are semimetals. Single-crystal X-ray diffraction data and elemental analysis for Ba5Mg19Si12, Ba4.86Sr2.94Mg16.20Si12, Ba3.63Sr4.20Mg16.17Si12, Ba1.93Sr5.99Mg16.08Si12, and Sr7.82Mg16.18Si12 show occupation of barium and strontium cations in Ho sites, while strontium mixes with magnesium on a specific Ni site. Powder XRD data of products show that they are single phase throughout the sample. Thermoelectric measurements indicate that increasing strontium content and mixing on three cation sites decreases thermal conductivity; it is hypothesized that improved overall thermoelectric behavior is likely due to the rattling of the Sr cations in their positions.
期刊介绍:
Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.