Materials Data on LiCoOF2 by Materials Project

LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.37 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.95–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.04 Å) and one longer (2.36 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is one shorter (1.79 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.05–2.14 Å. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is one shorter (1.79 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.05–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co3+ atoms.

LiCoOF2为钛铁矿衍生的晶体材料，其结构为三维框架，结晶于三斜晶系P1空间群。该体系包含两个不等价的Li1+位点。在第一个Li1+位点中，Li1+以六配位几何构型与2个O2-和4个F1-原子成键，其中Li-O键存在一个较短键长（2.05 Å）与一个较长键长（2.37 Å），Li-F键的键长分布范围为1.95~2.44 Å。在第二个Li1+位点中，Li1+同样以六配位几何构型与2个O2-和4个F1-原子成键，其中Li-O键存在一个较短键长（2.04 Å）与一个较长键长（2.36 Å），Li-F键的键长分布范围为1.95~2.47 Å。

该体系包含两个不等价的Co3+位点。在第一个Co3+位点中，Co3+与2个O2-和4个F1-原子成键，形成共顶连接的CoO2F4八面体，共顶八面体的倾斜角范围为38~44°。Co-O键存在一个较短键长（1.79 Å）与一个较长键长（1.92 Å），Co-F键的键长分布范围为2.05~2.14 Å。在第二个Co3+位点中，Co3+与2个O2-和4个F1-原子成键，形成共顶连接的CoO2F4八面体，共顶八面体的倾斜角范围为38~44°。Co-O键存在一个较短键长（1.79 Å）与一个较长键长（1.92 Å），Co-F键的键长分布范围为2.05~2.14 Å。

该体系包含两个不等价的O2-位点。在第一个O2-位点中，O2-以四配位几何构型与2个Li1+和2个Co3+原子成键；在第二个O2-位点中，O2-同样以四配位几何构型与2个Li1+和2个Co3+原子成键。

该体系包含四个不等价的F1-位点。在第一个F1-位点中，F1-以畸变跷跷板型配位几何构型与2个Li1+和2个Co3+原子成键；在第二个F1-位点中，F1-以四配位几何构型与2个Li1+和2个Co3+原子成键；在第三个F1-位点中，F1-以四配位几何构型与2个Li1+和2个Co3+原子成键；在第四个F1-位点中，F1-以畸变跷跷板型配位几何构型与2个Li1+和2个Co3+原子成键。