Synthesis and Characterization of the New Manganese Hydroxide Chloride γ-Mn(OH)Cl,European Journal of Inorganic Chemistry

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Synthesis and Characterization of the New Manganese Hydroxide Chloride γ-Mn(OH)Cl
European Journal of Inorganic Chemistry ( IF 2.2 ) Pub Date : 2018-11-06 , DOI: 10.1002/ejic.201800928
Viktoria Falkowski ₁ , Alexander Zeugner ₂ , Anna Isaeva ₂ , Michael Ruck ₂ , Hubert Huppertz ₁

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A new modification of Mn(OH)Cl was obtained under high‐pressure/high‐temperature conditions in a Walker‐type multianvil device. The pale pink, hygroscopic compound crystallizes in the orthorhombic space group Pnma (no. 62) with a = 602.90(4), b = 350.98(2), c = 1077.69(7) pm, and V = 228 × 106 pm3. The layered centrosymmetric structure consists of edge‐sharing Mn(OH)3Cl3 octahedra arranged in sheets parallel to the (001) plane. The comparatively long H···Cl distance of 275 pm suggests only weak hydrogen bonds between neighboring layers. Spin‐polarized scalar‐relativistic DFT+U calculations predict a non‐conducting magnetically ordered ground state with a band gap of at least 3.2 eV and an effective magnetic moment of 4.65 µB/f. u. The experimentally determined magnetic response of Mn(OH)Cl is paramagnetic in the range of 10–300 K. The estimated moment of 5.6 µB/f. u. indicates the high‐spin d 5 configuration of manganese(II). We find hints for a long‐range magnetic ordering below 10 K.

中文翻译：

新型氯化氢氧化锰γ-Mn(OH)Cl的合成与表征

在高压/高温条件下，在 Walker 型多砧装置中获得了 Mn(OH)Cl 的新改性。淡粉色吸湿性化合物在正交空间群 Pnma（编号 62）中结晶，a = 602.90(4), b = 350.98(2), c = 1077.69(7) pm，V = 228 × 106 pm3。层状中心对称结构由共享边缘的 Mn(OH)3Cl3 八面体组成，平行于 (001) 平面排列成片状。相对较长的 H…Cl 距离为 275 pm，表明相邻层之间只有弱氢键。自旋极化标量相对论 DFT+U 计算预测了非导电磁性有序基态，带隙至少为 3.2 eV，有效磁矩为 4.65 µB/fu 实验确定的 Mn(OH)Cl 的磁响应为10-300 K 范围内的顺磁性。估计的 5.6 µB/fu 矩表明锰 (II) 的高自旋 d 5 构型。我们发现了低于 10 K 的长程磁性排序的提示。

更新日期：2018-11-06

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