lutetium(III) fluoride oxoselenate(IV) LuF(SeO3), low temperature, monoclinic | 1008106-10-2

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属氧阴离子化合物
• 英文名称: lutetium(III) fluoride oxoselenate(IV) LuF(SeO3), low temperature, monoclinic
• 英文别名: lutetium(III) fluoride oxoselenate(IV)；Lutetium(III)-Fluorid-Oxoselenate(IV)；Lutetium(III)-Fluorid-Oxoselenat(IV)
• CAS: 1008106-10-2
• 化学式: F*Lu*O₃Se
• 分子量: 320.924
• InChiKey: BJOLIDDTTGXBQQ-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -5.87
• 重原子数：
  6.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  63.19
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  氟化镥 、 lutetium(III) oxide 、 selenium(IV) oxide 以 melt 为溶剂， 生成 lutetium(III) fluoride oxoselenate(IV) LuF(SeO3), low temperature, monoclinic
  参考文献：
  名称：

  LuF [SeO3] 和 LuCl [SeO3]：镥的两种非同型卤化物氧代硒酸盐 (IV)

  摘要：

  LuF [SeO3] 和 LuCl [SeO3]：镥的两种非同型卤化物氧代硒酸盐 (IV) 尽管 LuF [SeO3] 和 LuCl [SeO3] 在形式上有相似之处，但由于卤化物阴离子的位置不同，这两种化合物都显示出显着的结构差异(X-) 在五边形双锥体 [LuO5X2] 9- 内。然而，两种氧代硒酸盐 (IV) 都具有这些五边形双锥体作为共同的基本模块，它们通过 O2 - 边缘连接到链。LuCl [SeO3] 在空间群 Pnma 中正交结晶（编号 62；a = 714.63 (7)，b = 681.76 (7) 和 c = 864.05 (9) pm；Z = 4）。该结构与最近提出的 ErCl [SeO3] 结构相同。在顶端和赤道位置各有一个 Cl− 阴离子，链必须相对于彼此倾斜约 54° 的角度，以通过公共 Cl− 角和桥接 [SeO3] 2− 棱锥交替连接。与此相反，LuF [SeO3]

  DOI：

  10.1002/zaac.200700158

文献信息

• Die Selten-Erd-Metall(III)-Fluorid-Oxoselenate(IV) MF[SeO₃] (M = Y, Ho–Lu) imYF[SeO₃]-Typ/ The Rare-Earth Metal(III) Fluoride Oxoselenates(IV) MF[SeO₃] (M = Y, Ho–Lu) with YF[SeO₃]-type Structure
  作者：Christian Lipp、Thomas Schleid

  DOI：10.1515/znb-2009-0403

  日期：2009.4.1

  YF[SeO₃]-type rare-earth metal(III) fluoride oxoselenates(IV) MF[SeO₃] (M = Y, Ho-Lu) crystallize monoclinically in space group P2₁/c (no. 14) with Z = 4. Obeying the lanthanoid contraction, the lattice parameters decrease successively from a = 657.65(7), b = 689.71(7), c = 717.28(7) pm and β = 99.036(5)° for YF[SeO₃] at 298 K to a = 648.39(6), b = 681.28(7), c = 705.81(7) pm and β = 98.657(5)° for LuF[SeO₃] at 100 K (LT-LuF[SeO₃], LT ≡ Low Temperature). The M³⁺ cations are occupying the general site 4e. Contrary to the triclinic structure of RT-LuF[SeO₃] (RT ≡ Room Temperature; CN(Lu³⁺) = 7) the higher coordination number eight is achieved for the M³⁺ cations in all YF[SeO₃]-type compounds. This results in [MO₆F₂]¹¹− polyhedra (d(M-O) = 228 - 243/225 - 239 plus 263/258 pm, d(M-F) = 219/216 pm, M = Y/Lu), which are connected via common O・ ・ ・O edges to form infinite chains ¹ _∞[MO^e _4/2O^t _2/1F^t _2/1]⁷⁻} (e ≡ edge-sharing, t ≡ terminal) running along [010]. Neighboring chains share common O3・ ・ ・O3 and O3・ ・ ・F edges generating ² _∞[M(O3)_3/3(O2)_2/2(O1)_1/1F_2/2]⁴⁻} sheets parallel to the (100) plane. Finally, these ² _∞[MO₃F]⁴⁻} sheets are interconnected by Se⁴⁺ cations, which appear in isolated ψ¹-tetrahedral [SeO₃]²⁻ anions (d(Se-O) = 167 - 175 pm). For the synthesis of the YF[SeO₃]-type rare-earth metal(III) fluoride oxoselenates( IV) MF[SeO₃] (M = Y, Ho-Lu), the rare-earth metal sesquioxides (M₂O₃) and trifluorides (MF₃), and selenium dioxide (SeO₂) in molar ratios of 1 : 1 : 3 with the fluxing agent CsBr were reacted within five days at 700 - 750 °C in evacuated graphitized silica ampoules.

  YF[SeO3]-型稀土金属(III)氟氧硒酸盐(IV)MF[SeO3] (M = Y, Ho-Lu) 在P21/c空间群中单斜晶化，晶胞参数为a = 657.65(7) pm，b = 689.71(7) pm，c = 717.28(7) pm，β = 99.036(5)°（298 K下的YF[SeO3]）逐渐减小至a = 648.39(6) pm，b = 681.28(7) pm，c = 705.81(7) pm，β = 98.657(5)°（100 K下的LuF[SeO3]，LT-LuF[SeO3]，LT ≡ 低温）。M3+阳离子占据普通的4e位置。与RT-LuF[SeO3]（RT ≡ 室温；CN(Lu3+) = 7）的三斜晶体结构相反，所有YF[SeO3]-型化合物中的M3+阳离子均达到了更高的配位数八。这导致[MO6F2]11−多面体（d(M-O) = 228 - 243/225 - 239加263/258 pm，d(M-F) = 219/216 pm，M = Y/Lu），通过共同的O···O边缘连接形成沿[010]方向无限链的¹∞[MOe4/2Ot2/1Ft2/1]7−}（e ≡ 边缘共享，t ≡ 末端）。相邻链共享常见的O3···O3和O3···F边缘，生成平行于(100)平面的²∞[M(O3)3/3(O2)2/2(O1)1/1F2/2]4−}片。最后，这些²∞[MO3F]4−}片由Se4+阳离子连接，它们出现在孤立的ψ1-四面体[SeO3]2−阴离子中（d(Se-O) = 167 - 175 pm）。对于合成YF[SeO3]-型稀土金属(III)氟氧硒酸盐(IV)MF[SeO3] (M = Y, Ho-Lu)，稀土金属氧化物(M2O3)和三氟化物(MF3)，以及氧化硒(SeO2)在1：1：3的摩尔比下与熔剂CsBr在700 - 750°C下在真空石墨化硅安瓿中反应五天。
• LuF[SeO₃]: The Structural Chameleon of Lanthanoid Fluoride Oxoselenates(IV)
  作者：Christian Lipp、Robert E. Dinnebier、Thomas Schleid

  DOI：10.1021/ic4006289

  日期：2013.10.7

  LuF[SeO3] is a compound that can easily be obtained by a solid-state reaction of Lu2O3, LuF3, and SeO2 with CsBr as the fluxing agent. The outstanding property of LuF[SeO3] is the appearance of two phase transitions within a range of less than 200 K. With an increase in the coordination number for Lu3+ from 7 to 8, the triclinic room-temperature modification changes at temperatures below -40 degrees C to the monoclinic low-temperature or high-pressure phase of LuF[SeO3]. At the same time, room-temperature modification retains the structure but gains higher symmetry at the second phase transition of around +110 degrees C. This second transition can even be observed under a microscope using polarized light to see twinning lamellae disappear and reappear during this reversible process.