Synthesis, crystal structure and structure-property relations of strontium orthocarbonate, Sr2CO4

被引：22

作者：

Laniel, Dominique ^{[1
]}

Binck, Jannes ^{[2
]}

Winkler, Bjoern ^{[2
]}

Vogel, Sebastian ^{[3
]}

Fedotenko, Timofey ^{[1
]}

Chariton, Stella ^{[4
]}

Prakapenka, Vitali ^{[4
]}

Milman, Victor ^{[5
]}

Schnick, Wolfgang ^{[3
]}

Dubrovinsky, Leonid ^{[6
]}

Dubrovinskaia, Natalia ^{[1
,7
]}

机构：

[1] Univ Bayreuth, Lab Crystallog, Mat Phys & Technol Extreme Condit, D-95440 Bayreuth, Germany

[2] Goethe Univ, Inst Geosci, Crystallog, Frankfurt, Germany

[3] Univ Munich LMU, Dept Chem, Butendandtstr 513, D-81377 Munich, Germany

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

[5] BIOVIA Dassault Syst, 334 Sci Pk, Cambridge CB4 0WN, England

[6] Univ Bayreuth, Bayer Geoinst, D-95440 Bayreuth, Germany

[7] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden

来源：

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2021年 / 77卷

关键词：

orthocarbonates; crystal structure; single-crystal X-ray diffraction; high pressure; Sr2CO4; HIGH-PRESSURE; TRANSITION; CARBON; GPA;

D O I：

10.1107/S2052520620016650

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single-crystal X-ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.

引用

页码：131 / 137

页数：7

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