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Single crystal neutron and magnetic measurements of Rb2Mn3(VO4)2CO3 and K2Co3(VO4)2CO3 with mixed honeycomb and triangular magnetic lattices
Dalton Transactions ( IF 3.5 ) Pub Date : 2020/02/03 , DOI: 10.1039/c9dt03389k Tiffany M. Smith Pellizzeri 1, 2, 3, 4, 5 , Liurukara D. Sanjeewa 4, 6, 7, 8 , Steven Pellizzeri 1, 2, 3, 4, 5 , Colin D. McMillen 1, 2, 3, 4 , V. Ovidiu Garlea 4, 7, 8, 9 , Feng Ye 4, 7, 8, 9 , Athena S. Sefat 4, 6, 7, 8 , Joseph W. Kolis 1, 2, 3, 4
Dalton Transactions ( IF 3.5 ) Pub Date : 2020/02/03 , DOI: 10.1039/c9dt03389k Tiffany M. Smith Pellizzeri 1, 2, 3, 4, 5 , Liurukara D. Sanjeewa 4, 6, 7, 8 , Steven Pellizzeri 1, 2, 3, 4, 5 , Colin D. McMillen 1, 2, 3, 4 , V. Ovidiu Garlea 4, 7, 8, 9 , Feng Ye 4, 7, 8, 9 , Athena S. Sefat 4, 6, 7, 8 , Joseph W. Kolis 1, 2, 3, 4
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Two new alkali vanadate carbonates with divalent transition metals have been synthesized as large single crystals via a high-temperature (600 °C) hydrothermal technique. Compound I, Rb2Mn3(VO4)2CO3, crystallizes in the trigonal crystal system in the space group P![[3 with combining macron]](https://www.rsc.org/images/entities/char_0033_0304.gif)
1c, and compound II, K2Co3(VO4)2CO3, crystallizes in the hexagonal space group P63/m. Both structures contain honeycomb layers and triangular lattices made from edge-sharing MO6 octahedra and MO5 trigonal bipyramids, respectively. The honeycomb and triangular layers are connected along the c-axis through tetrahedral [VO4] groups. The MO5 units are connected with each other by carbonate groups in the ab-plane by forming a triangular magnetic lattice. The difference in space groups between I and II was also investigated with Density Functional Theory (DFT) calculations. Single crystal magnetic characterization of I indicates three magnetic transitions at 77 K, 2.3 K, and 1.5 K. The corresponding magnetic structures for each magnetic transition of I were determined using single crystal neutron diffraction. At 77 K the compound orders in the MnO6-honeycomb layer in a Néel-type antiferromagnetic orientation while the MnO5 triangular lattice ordered below 2.3 K in a colinear ‘up–up–down’ fashion, followed by a planar ‘Y’ type magnetic structure. K2Co3(VO4)2CO3 (II) exhibits a canted antiferromagnetic ordering below TN = 8 K. The Curie–Weiss fit (200–350 K) gives a Curie–Weiss temperature of −42 K suggesting a dominant antiferromagnetic coupling in the Co2+ magnetic sublattices.
中文翻译：
混合蜂窝和三角磁格的Rb2Mn3（VO4）2CO3和K2Co3（VO4）2CO3的单晶中子和磁性测量
通过高温（600°C）水热技术，已经合成了两种新的具有二价过渡金属的碱式钒酸盐碳酸盐，它们是大型单晶。化合物I Rb 2 Mn 3（VO 4）2 CO 3在空间群P 1 c中以三方晶系结晶，化合物II K 2 Co 3（VO 4）2 CO 3在六方空间中结晶。P组6 3 / m。两种结构均包含分别由边缘共享的MO 6八面体和MO 5三角双锥体制成的蜂窝层和三角形晶格。蜂窝层和三角形层通过四面体[VO 4 ]基团沿c轴连接。通过形成三角形磁性晶格，MO 5单元在ab平面中通过碳酸酯基彼此连接。还使用密度泛函理论（DFT）计算研究了I和II之间的空间组差异。I的单晶磁特性表示在77 K，2.3 K和1.5 K处的三个磁跃迁。使用单晶中子衍射确定I的每个磁跃迁的相应磁结构。在77 K时，化合物以Néel型反铁磁取向排列在MnO 6-蜂窝层中，而MnO 5三角晶格在2.3 K以下以共线“上-下-下”的方式有序排列，随后是平面“ Y”型磁性结构。K 2 Co 3（VO 4）2 CO 3（II）在T N以下表现出倾斜的反铁磁序= 8K。居里-魏斯拟合（200-350 K）给出的居里-魏斯温度为−42 K，表明在Co 2+磁性亚晶格中占主导地位的反铁磁耦合。
更新日期：2020-04-08
1c, and compound II, K2Co3(VO4)2CO3, crystallizes in the hexagonal space group P63/m. Both structures contain honeycomb layers and triangular lattices made from edge-sharing MO6 octahedra and MO5 trigonal bipyramids, respectively. The honeycomb and triangular layers are connected along the c-axis through tetrahedral [VO4] groups. The MO5 units are connected with each other by carbonate groups in the ab-plane by forming a triangular magnetic lattice. The difference in space groups between I and II was also investigated with Density Functional Theory (DFT) calculations. Single crystal magnetic characterization of I indicates three magnetic transitions at 77 K, 2.3 K, and 1.5 K. The corresponding magnetic structures for each magnetic transition of I were determined using single crystal neutron diffraction. At 77 K the compound orders in the MnO6-honeycomb layer in a Néel-type antiferromagnetic orientation while the MnO5 triangular lattice ordered below 2.3 K in a colinear ‘up–up–down’ fashion, followed by a planar ‘Y’ type magnetic structure. K2Co3(VO4)2CO3 (II) exhibits a canted antiferromagnetic ordering below TN = 8 K. The Curie–Weiss fit (200–350 K) gives a Curie–Weiss temperature of −42 K suggesting a dominant antiferromagnetic coupling in the Co2+ magnetic sublattices.
中文翻译：
混合蜂窝和三角磁格的Rb2Mn3（VO4）2CO3和K2Co3（VO4）2CO3的单晶中子和磁性测量
通过高温（600°C）水热技术，已经合成了两种新的具有二价过渡金属的碱式钒酸盐碳酸盐，它们是大型单晶。化合物I Rb 2 Mn 3（VO 4）2 CO 3在空间群P
1 c中以三方晶系结晶，化合物II K 2 Co 3（VO 4）2 CO 3在六方空间中结晶。P组6 3 / m。两种结构均包含分别由边缘共享的MO 6八面体和MO 5三角双锥体制成的蜂窝层和三角形晶格。蜂窝层和三角形层通过四面体[VO 4 ]基团沿c轴连接。通过形成三角形磁性晶格，MO 5单元在ab平面中通过碳酸酯基彼此连接。还使用密度泛函理论（DFT）计算研究了I和II之间的空间组差异。I的单晶磁特性表示在77 K，2.3 K和1.5 K处的三个磁跃迁。使用单晶中子衍射确定I的每个磁跃迁的相应磁结构。在77 K时，化合物以Néel型反铁磁取向排列在MnO 6-蜂窝层中，而MnO 5三角晶格在2.3 K以下以共线“上-下-下”的方式有序排列，随后是平面“ Y”型磁性结构。K 2 Co 3（VO 4）2 CO 3（II）在T N以下表现出倾斜的反铁磁序= 8K。居里-魏斯拟合（200-350 K）给出的居里-魏斯温度为−42 K，表明在Co 2+磁性亚晶格中占主导地位的反铁磁耦合。
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