Materials Data on Li3VF6 by Materials Project

Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.41 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with three equivalent VF6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.41 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with three equivalent LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate 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.

Li₃VF₆ 具有类钛铁矿型（ilmenite-like）晶体结构，结晶于单斜晶系（monoclinic）Cc空间群（space group），其结构为三维网状结构。体系中存在三个不等价的锂离子（Li1+）位点：在第一个锂离子位点中，Li⁺采取六配位配位构型（6-coordinate geometry），与六个氟离子（F1-）成键，Li-F键长分布范围为1.96~2.41 Å。在第二个锂离子位点中，Li⁺与六个F⁻成键形成六氟合锂(Ⅰ)八面体（LiF6 octahedra），该八面体与三个等价的六氟合钒(Ⅲ)八面体（VF6 octahedra）共用边；其Li-F键长包含两个较短的键长（2.10 Å）与四个较长的键长（2.11 Å）。在第三个锂离子位点中，Li⁺采取六配位配位构型（6-coordinate geometry），与六个F⁻成键，Li-F键长分布范围为1.95~2.41 Å。钒(Ⅲ)离子（V3+）与六个F⁻成键形成六氟合钒(Ⅲ)八面体（VF6 octahedra），该八面体与三个等价的六氟合锂(Ⅰ)八面体（LiF6 octahedra）共用边，V-F键长分布范围为1.96~1.98 Å。体系中存在六个不等价的氟离子（F1-）位点：在第一个氟离子位点中，F⁻采取畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry），与三个Li⁺及一个V³⁺成键；在第二个氟离子位点中，F⁻采取畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry），与三个Li⁺及一个V³⁺成键；在第三个氟离子位点中，F⁻采取四配位配位构型（4-coordinate geometry），与三个Li⁺及一个V³⁺成键；在第四个氟离子位点中，F⁻采取畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry），与三个Li⁺及一个V³⁺成键；在第五个氟离子位点中，F⁻采取四配位配位构型（4-coordinate geometry），与三个Li⁺及一个V³⁺成键；在第六个氟离子位点中，F⁻采取四配位配位构型（4-coordinate geometry），与三个Li⁺及一个V³⁺成键。