TY - JOUR
T1 - Unexpected stable stoichiometries of sodium chlorides
AU - Zhang, Weiwei
AU - Oganov, Artem R.
AU - Goncharov, Alexander F.
AU - Zhu, Qiang
AU - Boulfelfel, Salah Eddine
AU - Lyakhov, Andriy O.
AU - Stavrou, Elissaios
AU - Somayazulu, Maddury
AU - Prakapenka, Vitali B.
AU - Konop̂ková, Zuzana
PY - 2013
Y1 - 2013
N2 - 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 Na 3Cl, Na2Cl, Na3Cl2, NaCl 3, 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.
AB - 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 Na 3Cl, Na2Cl, Na3Cl2, NaCl 3, 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.
UR - http://www.scopus.com/inward/record.url?scp=84890841921&partnerID=8YFLogxK
U2 - 10.1126/science.1244989
DO - 10.1126/science.1244989
M3 - 文章
AN - SCOPUS:84890841921
SN - 0036-8075
VL - 342
SP - 1502
EP - 1505
JO - Science
JF - Science
IS - 6165
ER -