Materials Data on MgAlF5 by Materials Project

MgF2AlF3 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two AlF3 ribbons oriented in the (1, 0, 0) direction and two MgF2 ribbons oriented in the (1, 0, 0) direction. In each AlF3 ribbon, Al3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.67 Å) and two longer (1.70 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In each MgF2 ribbon, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent F1- atoms. All Mg–F bond lengths are 2.08 Å. F1- is bonded in a water-like geometry to two equivalent Mg2+ atoms.

MgF₂AlF₃结晶于正交晶系（orthorhombic）的Immm空间群（space group）。该结构为一维结构，包含两条沿(1,0,0)方向取向的AlF₃带状结构，以及两条沿(1,0,0)方向取向的MgF₂带状结构。在每条AlF₃带状结构中，Al³+以平面正方形配位几何与四个F⁻成键，Al-F键存在两种键长：两条较短键长为1.67 Å，两条较长键长为1.70 Å。存在两个不等价的F⁻位点：在第一个F⁻位点中，F⁻以直线型配位几何与两个等价的Al³+成键；在第二个F⁻位点中，F⁻以单键配位几何与一个Al³+成键。在每条MgF₂带状结构中，Mg²+以畸变的矩形跷跷板型配位几何与四个等价的F⁻成键，所有Mg-F键的键长均为2.08 Å。该F⁻以类水分子的配位几何与两个等价的Mg²+成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了MgAlF5（以MgF2AlF3形式存在）的晶体结构数据，其结晶于正交晶系Immm空间群，具有一维结构特征，由AlF3和MgF2带状结构沿特定方向排列。数据集详细描述了Al3+和Mg2+的配位几何、键长以及氟原子的键合方式，突出了材料的化学键合行为和结构细节。