堆积
结晶学
空位缺陷
化学
钙钛矿(结构)
序列(生物学)
类型(生物学)
晶体结构
从头算
六方晶系
X射线晶体学
物理
衍射
有机化学
光学
生态学
生物化学
生物
作者
Takafumi Yamamoto,Yoshikazu Otsubo,Teppei Nagase,Taiki Kosuge,Masaki Azuma
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2024-02-28
卷期号:63 (10): 4482-4486
被引量:1
标识
DOI:10.1021/acs.inorgchem.3c04545
摘要
Vacancy-ordered 12H-type hexagonal perovskites Ba6Ru2Na2X2O17 (X = P, V) with a (c'cchcc)2 stacking sequence of [BaO3]c, [BaO3]h, and [BaO2]c' layers, where c and h represent a cubic and hexagonal stacking sequence, were previously reported by Quarez et al. in 2003. They also synthesized Ba6Ta2Na2V2O17, but structural refinement was absent. Very recently, Szymanski et al. reported 43 new compounds, including 12H-type Ba6Ta2Na2V2O17, using large-scale ab initio phase-stability data from the Materials Project and Google DeepMind with the assistance of an autonomous laboratory. But their structural refinement was very poor. Here, we report the synthesis and structure of Ba6Ta2Na2V2O17, which does not have 12H-type structure but has a vacancy-ordered 6C-type perovskite with a (c'ccccc) stacking sequence of [BaO3]c and [BaO2]c' layers. We also report the phosphite analogue Ba6Ta2Na2P2O17 as a new compound. We claim an importance of careful structural characterization on newly discovered compounds; otherwise, the database constructed will lose credibility.
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