Materials Data on Li2VOF3 by Materials Project

Li2VOF3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Li–F bond distances ranging from 1.91–2.03 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 (2.06 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.57 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Li–F bond distances ranging from 1.90–2.04 Å. In the fourth 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 (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.60 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is one shorter (1.89 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.07–2.13 Å. In the second V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is one shorter (1.89 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.08–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom.

Li₂VOF₃为钛铁矿型衍生结构，结晶于三斜晶系P1空间群（triclinic P1 space group）。该结构为三维框架结构。
体系中存在4个非等效的Li⁺（Li1+）位点。在第一个Li⁺（Li1+）位点中，Li⁺与4个F⁻（F1-）配位，形成畸变LiF₄四面体，该四面体分别与3个VO₂F₄八面体共顶点、与2个等价的LiF₄四面体共顶点，并与1个VO₂F₄八面体共边。共顶点八面体的倾斜角范围为51°~73°。Li-F键的键长分布区间为1.91~2.03 Å。
在第二个Li⁺（Li1+）位点中，Li⁺采取6配位几何（6-coordinate geometry），与2个O²⁻（O2-）和4个F⁻配位。其中Li-O键长分为一组较短的2.06 Å与一组较长的2.07 Å；Li-F键的键长分布区间为1.93~2.57 Å。
在第三个Li⁺（Li1+）位点中，Li⁺与4个F⁻配位形成畸变LiF₄四面体，该四面体与3个VO₂F₄八面体共顶点、与2个等价的LiF₄四面体共顶点，并与1个VO₂F₄八面体共边。共顶点八面体的倾斜角范围为52°~71°。Li-F键的键长分布区间为1.90~2.04 Å。
在第四个Li⁺（Li1+）位点中，Li⁺采取6配位几何，与2个O²⁻和4个F⁻配位。其中Li-O键长分为一组较短的2.05 Å与一组较长的2.12 Å；Li-F键的键长分布区间为1.93~2.60 Å。
体系中存在2个非等效的V³⁺（V3+）位点。在第一个V³⁺（V3+）位点中，V³⁺与2个O²⁻和4个F⁻配位形成VO₂F₄八面体，该八面体与4个等价的VO₂F₄八面体共顶点、与3个LiF₄四面体共顶点，并与1个LiF₄四面体共边。共顶点八面体的倾斜角范围为42°~43°。V-O键长分为一组较短的1.89 Å与一组较长的1.93 Å；V-F键的键长分布区间为2.07~2.13 Å。
在第二个V³⁺（V3+）位点中，V³⁺与2个O²⁻和4个F⁻配位形成VO₂F₄八面体，该八面体与4个等价的VO₂F₄八面体共顶点、与3个LiF₄四面体共顶点，并与1个LiF₄四面体共边。共顶点八面体的倾斜角范围为42°~43°。V-O键长分为一组较短的1.89 Å与一组较长的1.93 Å；V-F键的键长分布区间为2.08~2.12 Å。
体系中存在2个非等效的O²⁻位点。在第一个O²⁻位点中，O²⁻采取畸变跷跷板型配位几何，与2个Li⁺和2个V³⁺配位。在第二个O²⁻位点中，O²⁻同样采取畸变跷跷板型配位几何，与2个Li⁺和2个V³⁺配位。
体系中存在6个非等效的F⁻（F1-）位点。在第一个F⁻位点中，F⁻采取畸变跷跷板型配位几何，与3个Li⁺和1个V³⁺配位。在第二个F⁻位点中，F⁻采取畸变四面体配位几何，与3个Li⁺和1个V³⁺配位。在第三个F⁻位点中，F⁻采取4配位几何，与2个Li⁺和2个V³⁺配位。在第四个F⁻位点中，F⁻采取4配位几何，与2个Li⁺和2个V³⁺配位。在第五个F⁻位点中，F⁻采取畸变跷跷板型配位几何，与3个Li⁺和1个V³⁺配位。在第六个F⁻位点中，F⁻采取4配位几何，与3个Li⁺和1个V³⁺配位。