Materials Data on Fe2OF2 by Materials Project

Fe2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (1.98 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.18–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–73°. There are one shorter (2.02 Å) and one longer (2.12 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.12–2.32 Å. In the third Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.00 Å) and one longer (2.18 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.16–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second F1- site, F1- is bonded to four Fe2+ atoms to form distorted edge-sharing FFe4 trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms.

Fe₂O₂F₂（Fe2OF2）具有似钛铁矿型（Ilmenite-like）晶体结构，结晶于单斜晶系（monoclinic）C2/c空间群（space group）。该晶体为三维骨架结构，体系中存在3个不等价的Fe²+（Fe2+）配位位点。在第一个Fe²+位点处，Fe²+与2个O²-（O2-）和4个F⁻（F1-）原子成键，形成由畸变棱共享、面共享及角共享的FeO₂F₄八面体（octahedra）混合结构。角共享八面体的倾斜角范围为43°~70°，Fe-O键存在一组键长，分别为较短的1.98 Å与较长的2.08 Å；Fe-F键的键长分布范围为2.18 Å~2.37 Å。在第二个Fe²+位点处，Fe²+与2个O²-和4个F⁻原子成键，形成由畸变棱共享、面共享及角共享的FeO₂F₄八面体混合结构。该类角共享八面体的倾斜角范围为43°~73°，Fe-O键存在一组键长，分别为较短的2.02 Å与较长的2.12 Å；Fe-F键的键长分布范围为2.12 Å~2.32 Å。在第三个Fe²+位点处，Fe²+与2个等价的O²-和4个F⁻原子成键，形成由畸变棱共享、面共享及角共享的FeO₂F₄八面体混合结构。该类角共享八面体的倾斜角范围为43°~70°，Fe-O键存在一组键长，分别为较短的2.00 Å与较长的2.18 Å；Fe-F键的键长分布范围为2.16 Å~2.26 Å。体系中存在2个不等价的O²-配位位点：在第一个O²-位点处，O²-以畸变跷跷板型配位几何（see-saw-like geometry）与4个Fe²+原子成键；在第二个O²-位点处，O²-同样以畸变跷跷板型配位几何与4个Fe²+原子成键。体系中存在3个不等价的F⁻配位位点：在第一个F⁻位点处，F⁻以四配位几何（4-coordinate geometry）与4个Fe²+原子成键；在第二个F⁻位点处，F⁻与4个Fe²+原子成键，形成畸变棱共享的FFe₄三角锥（trigonal pyramids）结构；在第三个F⁻位点处，F⁻以四配位几何与4个Fe²+原子成键。