Materials Data on LiFePO4 by Materials Project

LiFePO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe2+, and one P5+ atom.

磷酸铁锂（LiFePO₄）的晶体结构源自钛铁矿型结构，结晶于正交晶系Pnma空间群，其结构为三维结构。锂离子（Li⁺）与六个氧离子（O²⁻）配位形成LiO₆八面体，该八面体与四个等价的FeO₆八面体共享顶点、与两个等价的PO₄四面体共享顶点，同时与两个等价的LiO₆八面体、两个等价的FeO₆八面体以及两个等价的PO₄四面体共享边。顶点共享的八面体倾斜角范围为59°~69°，Li-O键长分布区间为2.11~2.22 Å。
亚铁离子（Fe²⁺）与六个O²⁻配位形成FeO₆八面体，该八面体与四个等价的LiO₆八面体、四个等价的FeO₆八面体以及四个等价的PO₄四面体共享顶点，与两个等价的LiO₆八面体共享边，还与一个PO₄四面体共享边。顶点共享的八面体倾斜角范围为53°~69°，Fe-O键长分布区间为2.10~2.27 Å。
磷离子（P⁵⁺）与四个O²⁻配位形成PO₄四面体，该四面体与两个等价的LiO₆八面体共享顶点、与四个等价的FeO₆八面体共享顶点，与一个FeO₆八面体共享边，同时与两个等价的LiO₆八面体共享边。顶点共享的多面体倾斜角范围为51°~59°，P-O键长分布区间为1.54~1.57 Å。
该结构中存在三种不等价的O²⁻位点：第一种O²⁻位点中，O²⁻为四配位构型，与两个等价的Li⁺、一个Fe²⁺以及一个P⁵⁺成键；第二种O²⁻位点中，O²⁻呈矩形跷跷板型配位几何，与两个等价的Li⁺、一个Fe²⁺以及一个P⁵⁺成键；第三种O²⁻位点中，O²⁻呈畸变矩形跷跷板型配位几何，与一个Li⁺、两个等价的Fe²⁺以及一个P⁵⁺成键。