Materials Data on Mg3Si(O2F)2 by Materials Project

Mg3SiO4F2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with six MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with eight equivalent MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. Both Mg–F bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO4F2 octahedra and edges with three MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

Mg₃SiO₄F₂具有β-硫化铟衍生结构，结晶于正交晶系Pnma空间群。该晶体结构为三维网状结构。体系中存在两个不等价的Mg²+配位位点。在第一个Mg²+位点中，Mg²+与4个O²-和2个等价的F¹-原子配位，形成MgO₄F₂八面体；该八面体与6个MgO₄F₂八面体共享顶点、与2个等价的SiO₄四面体共享顶点、与3个MgO₄F₂八面体共享边，且与1个SiO₄四面体共享一条棱。顶点共享的八面体倾斜角范围为49°~59°。Mg-O键长分布区间为2.02~2.19 Å。Mg-F键长分别为较短的2.01 Å与较长的2.05 Å。在第二个Mg²+位点中，Mg²+同样与4个O²-和2个等价的F¹-原子配位，形成MgO₄F₂八面体；该八面体与8个等价的MgO₄F₂八面体共享顶点、与2个等价的SiO₄四面体共享顶点、与2个等价的MgO₄F₂八面体共享边，且与1个SiO₄四面体共享一条棱。其顶点共享的八面体倾斜角范围为49°~57°。Mg-O键长分布区间为2.05~2.23 Å。两个Mg-F键长均为2.04 Å。Si⁴+与4个O²-原子配位，形成SiO₄四面体；该四面体与6个MgO₄F₂八面体共享顶点、与3个MgO₄F₂八面体共享边。顶点共享的八面体倾斜角范围为56°~60°。Si-O键长分布区间为1.63~1.66 Å。体系中存在三个不等价的O²-配位位点。在第一个O²-位点中，O²-以畸变矩形跷跷板型配位几何与3个Mg²+和1个Si⁴+原子结合。在第二个O²-位点中，O²-以四配位几何与3个Mg²+和1个Si⁴+原子结合。在第三个O²-位点中，O²-以矩形跷跷板型配位几何与3个Mg²+和1个Si⁴+原子结合。F¹-以畸变三角平面配位几何与3个Mg²+原子结合。

搜集汇总

背景与挑战

背景概述

该数据集提供了Mg3Si(O2F)2（化学式Mg3SiO4F2）的材料数据，其晶体结构为基于β-硫化铟衍生的正交晶系Pnma空间群，具有三维网络结构。数据详细描述了Mg2+和Si4+位点的键合环境，包括MgO4F2八面体和SiO4四面体的共享几何、键长范围（如Mg-O键长2.02-2.23 Å，Si-O键长1.63-1.66 Å）以及O2-和F1-的配位模式，突出了材料的结构复杂性和键合特性。