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Crystal structure and thermodynamic properties of dinickel diphosphate dihydrate Ni2(H2O)2[P2O7]
Dalton Transactions ( IF 4 ) Pub Date : 2020-11-09 , DOI: 10.1039/d0dt03505j Galina V. Kiriukhina 1, 2, 3, 4, 5 , Olga V. Yakubovich 1, 2, 3 , Larisa V. Shvanskaya 1, 2, 3, 6, 7 , Yevgeniy A. Ovchenkov 1, 2, 3 , Anatoly S. Volkov 1, 2, 3, 4, 5 , Olga V. Dimitrova 1, 2, 3 , Sergey V. Simonov 3, 8, 9, 10 , Alexander N. Vasiliev 1, 2, 3, 11, 12
Dalton Transactions ( IF 4 ) Pub Date : 2020-11-09 , DOI: 10.1039/d0dt03505j Galina V. Kiriukhina 1, 2, 3, 4, 5 , Olga V. Yakubovich 1, 2, 3 , Larisa V. Shvanskaya 1, 2, 3, 6, 7 , Yevgeniy A. Ovchenkov 1, 2, 3 , Anatoly S. Volkov 1, 2, 3, 4, 5 , Olga V. Dimitrova 1, 2, 3 , Sergey V. Simonov 3, 8, 9, 10 , Alexander N. Vasiliev 1, 2, 3, 11, 12
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Single crystals of dinickel diphosphate dihydrate, Ni2(H2O)2[P2O7], have been synthesized by a hydrothermal method. Its structure was refined in the monoclinic P21/n space group (unit cell parameters a = 6.2517(1) Å, b = 13.7892(3) Å, c = 7.2894(2) Å, β = 94.507(2)°, V = 626.45(2) Å3, and Z = 4) based on low-temperature X-ray diffraction data until R – 0.016. Corrugated chains of NiO5(H2O) octahedra sharing edges are aligned in the [10![[1 with combining macron]](https://www.rsc.org/images/entities/char_0031_0304.gif)
] direction. They are linked into a three-dimensional framework through diphosphate groups and hydrogen bonds. A detailed crystal chemical analysis of the family Me2(H2O)2[X2O7] revealed correlations between the unit-cell parameters of the isotypic transition metal phosphates and arsenates, their structural features and the sizes of structure forming cations. Despite the isolation of the cis and trans edge-sharing infinite zigzag chains of Ni-centered octahedra from each other no pronounced low dimensionality is seen in the magnetic response of Ni2(H2O)2[P2O7]. The magnetic susceptibility χ evidences a short range correlation maximum at Tmax = 11.9 K accompanied by the onset of long-range magnetic order at TN = 9.4 K. Below TN, the title compound exhibits the features of an archetype three-dimensional easy-axis antiferromagnet which experiences a sequence of spin–flop and spin–flip phase transitions. Basing on specific heat Cp and magnetization M studies, the magnetic phase diagram of Ni2(H2O)2[P2O7] has been established.
中文翻译：
二水合二磷酸二镍Ni2（H2O）2 [P2O7]的晶体结构和热力学性质
通过水热法合成了二水合二磷酸二镍镍Ni 2（H 2 O）2 [P 2 O 7 ]的单晶。其结构在单斜P 2 1 / n空间群中得到了完善（单位晶胞参数a = 6.2517（1）Å，b = 13.7892（3）Å，c = 7.2894（2）Å，β = 94.507（2）°，V = 626.45（2）埃3，与ž基于低温的X射线衍射数据，直到= 4）- [R - 0.016。NiO 5（H 2O）八面体共享边沿[10]方向对齐。它们通过二磷酸基团和氢键连接成三维框架。Me 2（H 2 O）2 [X 2 O 7 ]族的详细晶体化学分析显示，同型过渡金属磷酸盐和砷酸盐的晶胞参数，其结构特征和形成阳离子的结构尺寸之间具有相关性。尽管Ni中心八面体的顺式和跨边共享无限之字形链相互隔离，但在Ni 2（H 2O）2 [P 2 O 7 ]。磁化率χ在足以证明有短程相关最大值Ť最大值在11.9 =ķ伴有发病远距离磁性顺序Ť Ñ = 9.4 K.下面Ť Ñ，获得标题化合物表现出原型三维容易的特征轴反铁磁体，经历一系列自旋和自旋翻转相变。基于比热C p和磁化强度M的研究，Ni 2（H 2 O）2 [P 2 O7 ]已建立。
更新日期：2020-11-19
] direction. They are linked into a three-dimensional framework through diphosphate groups and hydrogen bonds. A detailed crystal chemical analysis of the family Me2(H2O)2[X2O7] revealed correlations between the unit-cell parameters of the isotypic transition metal phosphates and arsenates, their structural features and the sizes of structure forming cations. Despite the isolation of the cis and trans edge-sharing infinite zigzag chains of Ni-centered octahedra from each other no pronounced low dimensionality is seen in the magnetic response of Ni2(H2O)2[P2O7]. The magnetic susceptibility χ evidences a short range correlation maximum at Tmax = 11.9 K accompanied by the onset of long-range magnetic order at TN = 9.4 K. Below TN, the title compound exhibits the features of an archetype three-dimensional easy-axis antiferromagnet which experiences a sequence of spin–flop and spin–flip phase transitions. Basing on specific heat Cp and magnetization M studies, the magnetic phase diagram of Ni2(H2O)2[P2O7] has been established.
中文翻译：
二水合二磷酸二镍Ni2（H2O）2 [P2O7]的晶体结构和热力学性质
通过水热法合成了二水合二磷酸二镍镍Ni 2（H 2 O）2 [P 2 O 7 ]的单晶。其结构在单斜P 2 1 / n空间群中得到了完善（单位晶胞参数a = 6.2517（1）Å，b = 13.7892（3）Å，c = 7.2894（2）Å，β = 94.507（2）°，V = 626.45（2）埃3，与ž基于低温的X射线衍射数据，直到= 4）- [R - 0.016。NiO 5（H 2O）八面体共享边沿[10
]方向对齐。它们通过二磷酸基团和氢键连接成三维框架。Me 2（H 2 O）2 [X 2 O 7 ]族的详细晶体化学分析显示，同型过渡金属磷酸盐和砷酸盐的晶胞参数，其结构特征和形成阳离子的结构尺寸之间具有相关性。尽管Ni中心八面体的顺式和跨边共享无限之字形链相互隔离，但在Ni 2（H 2O）2 [P 2 O 7 ]。磁化率χ在足以证明有短程相关最大值Ť最大值在11.9 =ķ伴有发病远距离磁性顺序Ť Ñ = 9.4 K.下面Ť Ñ，获得标题化合物表现出原型三维容易的特征轴反铁磁体，经历一系列自旋和自旋翻转相变。基于比热C p和磁化强度M的研究，Ni 2（H 2 O）2 [P 2 O7 ]已建立。
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