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Perovskite-Type CuNbO3 Exhibiting Unusual Noncollinear Ferrielectric to Collinear Ferroelectric Dipole Order Transition
Chemistry of Materials ( IF 7.2 ) Pub Date : 2020-05-14 , DOI: 10.1021/acs.chemmater.0c00444 Masayuki Fukuda 1 , Ikuya Yamada 2 , Hidenobu Murata 2 , Hajime Hojo 3 , Olivier J. Hernandez 4 , Clemens Ritter 5 , Katsuhisa Tanaka 1 , Koji Fujita 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2020-05-14 , DOI: 10.1021/acs.chemmater.0c00444 Masayuki Fukuda 1 , Ikuya Yamada 2 , Hidenobu Murata 2 , Hajime Hojo 3 , Olivier J. Hernandez 4 , Clemens Ritter 5 , Katsuhisa Tanaka 1 , Koji Fujita 1
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We report a perovskite oxide with a new type of polar structure, CuNbO3, thanks to the use of high-pressure and high-temperature synthesis. The perovskite-type CuNbO3 was previously obtained under high-pressure and high-temperature conditions, but its crystal structure has not been solved yet. Our structural analysis reveals that CuNbO3 perovskite crystallizes in a polar monoclinic space group (Pc) with a 
unit cell (apc being the pseudo-cubic lattice parameter), which is one maximal nonisomorphic subgroup of the polar rhombohedral space group, R3c. This compound exhibits a remarkable “noncollinear ferrielectric” structure due to parallel displacements of Cu+ and antiparallel displacements of Nb5+ along different axes, representing a new type of polar phase in the perovskite structure. We also observe that the noncollinear ferrielectric Pc structure transforms around 470 K into the collinear ferroelectric R3c structure that features parallel displacements of Cu+ and Nb5+ in the same direction. The present work extends the accessible composition range of the perovskite niobate series and demonstrates the role of A–O covalency in determining their crystal structures.
中文翻译：
钙钛矿型CuNbO 3具有异常的非共线铁电至共线铁电偶极级跃迁
由于使用了高温高压合成技术，我们报道了一种具有新型极性结构的钙钛矿氧化物CuNbO 3。钙钛矿型CuNbO 3先前是在高压和高温条件下获得的，但其晶体结构尚未解决。我们的结构分析揭示了CuNbO 3钙钛矿在极性单斜空间群（结晶PC）与单元电池（一个PC作为假立方晶格参数），这是极性菱形空间群中的一个最大的非同构子群，- [R 3 Ç。由于Cu +的平行位移和Nb 5+沿不同轴的反平行位移，该化合物表现出显着的“非共线铁电体”结构，代表了钙钛矿结构中的新型极性相。我们还观察到，非共线铁电体Pc结构在470 K附近转变为共线铁电体R 3 c结构，该结构具有Cu +和Nb 5+在相同方向上的平行位移。本工作扩展了钙钛矿铌酸盐系列的可及成分范围，并证明了共价键在确定其晶体结构中的作用。
更新日期：2020-06-23
unit cell (apc being the pseudo-cubic lattice parameter), which is one maximal nonisomorphic subgroup of the polar rhombohedral space group, R3c. This compound exhibits a remarkable “noncollinear ferrielectric” structure due to parallel displacements of Cu+ and antiparallel displacements of Nb5+ along different axes, representing a new type of polar phase in the perovskite structure. We also observe that the noncollinear ferrielectric Pc structure transforms around 470 K into the collinear ferroelectric R3c structure that features parallel displacements of Cu+ and Nb5+ in the same direction. The present work extends the accessible composition range of the perovskite niobate series and demonstrates the role of A–O covalency in determining their crystal structures.
中文翻译：
钙钛矿型CuNbO 3具有异常的非共线铁电至共线铁电偶极级跃迁
由于使用了高温高压合成技术，我们报道了一种具有新型极性结构的钙钛矿氧化物CuNbO 3。钙钛矿型CuNbO 3先前是在高压和高温条件下获得的，但其晶体结构尚未解决。我们的结构分析揭示了CuNbO 3钙钛矿在极性单斜空间群（结晶PC）与
单元电池（一个PC作为假立方晶格参数），这是极性菱形空间群中的一个最大的非同构子群，- [R 3 Ç。由于Cu +的平行位移和Nb 5+沿不同轴的反平行位移，该化合物表现出显着的“非共线铁电体”结构，代表了钙钛矿结构中的新型极性相。我们还观察到，非共线铁电体Pc结构在470 K附近转变为共线铁电体R 3 c结构，该结构具有Cu +和Nb 5+在相同方向上的平行位移。本工作扩展了钙钛矿铌酸盐系列的可及成分范围，并证明了共价键在确定其晶体结构中的作用。
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