A Monoclinic Variant of ThCr2Si2-Type BaAg2Sb2: Electronic Structure and Physical Properties

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2025-04-17 DOI:10.1021/acs.inorgchem.4c0448610.1021/acs.inorgchem.4c04486

Hanlin Wu, Wenhao Liu, Nikhil Dhale, Pawan Koirala, David Leif Israel Scherm, Xiqu Wang, Wei-Cheng Lee* and Bing Lv*,

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Abstract

A monoclinic variant of the ThCr₂Si₂-type structure of BaAg₂Sb₂, with the Pearson symbol mC10, has been discovered. Its crystal structure was determined by single-crystal X-ray diffraction, with space group C2/m (No. 12), and lattice parameters a = 12.441(4) Å, b = 4.790(2) Å, c = 4.876(2) Å, β = 112.88(1)°, and V = 268.8(6) Å³. It features tetragonally coordinated Ag₂Sb₂ layers that are distorted and stacked along the crystallographic a-axis, with a strong interlayer Sb–Sb bond. Transport measurements reveal a non-negligible magnetoresistivity of up to 18%, with cusp-like behavior. Electron-dominated charge carriers over a broad temperature range are also verified by Hall measurements. Moreover, temperature-dependent resistivity behavior exhibits a small deviation from the conventional Bloch-Grüneisen model, which is likely due to the brink of a possible Lifshitz transition, as revealed by first-principles calculations.

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thcr2si2型BaAg2Sb2单斜晶型的电子结构和物理性质

已经发现了BaAg2Sb2的thcr2si2型结构的单斜变异，其Pearson符号为mC10。通过x射线单晶衍射确定其晶体结构，空间群为C2/m (No. 12)，晶格参数为a = 12.441(4) Å， b = 4.790(2) Å， c = 4.876(2) Å， β = 112.88(1)°，V = 268.8(6) Å3。它具有四方协调的Ag2Sb2层，这些层扭曲并沿着晶体a轴堆叠，层间具有强的Sb-Sb键。输运测量显示不可忽略的磁电阻率高达18%，具有尖状行为。在很宽的温度范围内，电子主导的载流子也通过霍尔测量得到了验证。此外，温度相关的电阻率行为表现出与传统的bloch - grisen模型的小偏差，这可能是由于可能的Lifshitz转变的边缘，正如第一原理计算所揭示的那样。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

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.