Materials Data on Li2VPO4F by Materials Project

Li2VPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. There are one shorter (2.16 Å) and one longer (2.41 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. There are one shorter (2.11 Å) and one longer (2.43 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. There are one shorter (2.24 Å) and one longer (2.41 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are one shorter (2.00 Å) and one longer (2.56 Å) Li–F bond lengths. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 2.13–2.24 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) V–F bond lengths. In the second V2+ site, V2+ is bonded to four O2- and two equivalent F1- atoms to form distorted VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–O bond distances ranging from 2.14–2.26 Å. Both V–F bond lengths are 2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one V2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms.

Li₂VPO₄F 结晶于单斜晶系（monoclinic）P2₁/c空间群（space group），其结构为三维框架结构。体系中存在4个不等价的Li⁺位点：
在第一个Li⁺位点，Li⁺采取六配位几何构型，与4个O²⁻以及2个等价的F⁻原子成键。Li–O键长分布范围为2.09~2.27 Å，Li–F键长分别为较短的2.16 Å与较长的2.41 Å。
在第二个Li⁺位点，Li⁺同样采取六配位几何构型，与4个O²⁻以及2个等价的F⁻原子成键。Li–O键长分布范围为2.11~2.21 Å，Li–F键长分别为2.11 Å与2.43 Å。
在第三个Li⁺位点，Li⁺采取六配位几何构型，与4个O²⁻以及2个等价的F⁻原子成键。Li–O键长分布范围为2.13~2.24 Å，Li–F键长分别为2.24 Å与2.41 Å。
在第四个Li⁺位点，Li⁺采取六配位几何构型，与4个O²⁻以及2个等价的F⁻原子成键。Li–O键长分布范围为2.08~2.26 Å，Li–F键长分别为2.00 Å与2.56 Å。

体系中存在2个不等价的V²⁺位点：
在第一个V²⁺位点，V²⁺与4个O²⁻、2个等价的F⁻原子成键形成VO₄F₂八面体，该八面体与2个等价的VO₄F₂八面体以及4个PO₄四面体通过共角相连，共角八面体的倾斜角为22°。V–O键长分布范围为2.13~2.24 Å，V–F键长分别为2.10 Å与2.13 Å。
在第二个V²⁺位点，V²⁺与4个O²⁻、2个等价的F⁻原子成键形成畸变的VO₄F₂八面体，该八面体与2个等价的VO₄F₂八面体以及4个PO₄四面体通过共角相连，共角八面体的倾斜角为24°。V–O键长分布范围为2.14~2.26 Å，两处V–F键长均为2.13 Å。

体系中存在2个不等价的P⁵⁺位点：
在第一个P⁵⁺位点，P⁵⁺与4个O²⁻成键形成PO₄四面体，该四面体与4个VO₄F₂八面体通过共角相连，共角八面体的倾斜角范围为47°~63°。P–O键长包含3个较短的1.55 Å与1个较长的1.57 Å。
在第二个P⁵⁺位点，P⁵⁺与4个O²⁻成键形成PO₄四面体，该四面体与4个VO₄F₂八面体通过共角相连，共角八面体的倾斜角范围为49°~62°。P–O键长同样包含3个较短的1.55 Å与1个较长的1.57 Å。

体系中存在8个不等价的O²⁻位点：
在第一个O²⁻位点，O²⁻采取畸变四面体几何构型，与2个Li⁺、1个V²⁺以及1个P⁵⁺原子成键。
在第二个O²⁻位点，O²⁻采取四配位几何构型，与2个Li⁺、1个V²⁺以及1个P⁵⁺原子成键。
在第三个O²⁻位点，O²⁻采取畸变矩形跷跷板型几何构型，与2个Li⁺、1个V²⁺以及1个P⁵⁺原子成键。
在第四个O²⁻位点，O²⁻采取四面体几何构型，与2个Li⁺、1个V²⁺以及1个P⁵⁺原子成键。
在第五个O²⁻位点，O²⁻采取畸变矩形跷跷板型几何构型，与2个Li⁺、1个V²⁺以及1个P⁵⁺原子成键。
在第六个O²⁻位点，O²⁻采取矩形跷跷板型几何构型，与2个Li⁺、1个V²⁺以及1个P⁵⁺原子成键。
在第七个O²⁻位点，O²⁻采取畸变矩形跷跷板型几何构型，与2个Li⁺、1个V²⁺以及1个P⁵⁺原子成键。
在第八个O²⁻位点，O²⁻采取四配位几何构型，与2个Li⁺、1个V²⁺以及1个P⁵⁺原子成键。

体系中存在2个不等价的F⁻位点：
在第一个F⁻位点，F⁻采取六配位几何构型，与4个Li⁺以及2个等价的V²⁺原子成键。
在第二个F⁻位点，F⁻采取六配位几何构型，与4个Li⁺以及2个等价的V²⁺原子成键。