Unexpected Stable Stoichiometries of Sodium Chlorides

被引：413

作者：

Zhang, Weiwei ^{[1
,2
,3
]}

Oganov, Artem R. ^{[2
,3
,4
,5
]}

Goncharov, Alexander F. ^{[6
,7
,8
]}

Zhu, Qiang ^{[2
,3
]}

Boulfelfel, Salah Eddine ^{[2
,3
]}

Lyakhov, Andriy O. ^{[2
,3
]}

Stavrou, Elissaios ^{[6
]}

Somayazulu, Maddury ^{[6
]}

Prakapenka, Vitali B. ^{[9
]}

Konopkova, Zuzana ^{[10
]}

机构：

[1] China Agr Univ, Dept Appl Phys, Beijing 100080, Peoples R China

[2] SUNY Stony Brook, Dept Geosci, Ctr Mat Design, Stony Brook, NY 11794 USA

[3] SUNY Stony Brook, Inst Adv Computat Sci, Stony Brook, NY 11794 USA

[4] Moscow Inst Phys & Technol, Dolgoprudny City 141700, Moscow Region, Russia

[5] Northwestern Polytech Univ, Sch Mat Sci, Xian 710072, Peoples R China

[6] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA

[7] Chinese Acad Sci, Ctr Energy Matter Extreme Environm, Hefei 230031, Anhui, Peoples R China

[8] Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, Hefei 230031, Anhui, Peoples R China

[9] Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60637 USA

[10] Photon Sci DESY, D-22607 Hamburg, Germany

来源：

SCIENCE | 2013年 / 342卷 / 6165期

基金：

美国国家科学基金会;

关键词：

CRYSTAL-STRUCTURE PREDICTION; METALLIZATION; PHASE;

D O I：

10.1126/science.1244989

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. As a result of the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding (with 1:1 stoichiometry dictated by charge balance) and B1-type crystal structure. By combining theoretical predictions and diamond anvil cell experiments, we found that new materials with different stoichiometries emerge at high pressures. Compounds such as Na3Cl, Na2Cl, Na3Cl2, NaCl3, and NaCl7 are theoretically stable and have unusual bonding and electronic properties. To test this prediction, we synthesized cubic and orthorhombic NaCl3 and two-dimensional metallic tetragonal Na3Cl. These experiments establish that compounds violating chemical intuition can be thermodynamically stable even in simple systems at nonambient conditions.

引用

页码：1502 / 1505

页数：4

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