Materials Data on LiFePO4 by Materials Project

LiFePO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.15 Å) and four longer (2.17 Å) Li–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.16 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.56 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the second 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）具有钛铁矿型晶体结构，其结晶于正交晶系（orthorhombic）的Imma空间群。该晶体结构为三维网状结构。一价锂离子（Li⁺）与六个氧离子（O²⁻）成键，形成LiO₆八面体（octahedra），该八面体与六个等价的PO₄四面体（tetrahedra）共享顶点，与两个等价的LiO₆八面体共享棱边，同时与四个等价的FeO₆八面体共享棱边。Li–O键存在两种键长：两个较短键长为2.15埃（Å），四个较长键长为2.17埃（Å）。二价铁离子（Fe²⁺）与六个O²⁻成键，形成FeO₆八面体（octahedra），该八面体与六个等价的PO₄四面体共享顶点，与两个等价的FeO₆八面体共享棱边，同时与四个等价的LiO₆八面体共享棱边。Fe–O键存在两种键长：两个较短键长为2.13埃，四个较长键长为2.16埃。五价磷离子（P⁵⁺）与四个O²⁻成键，形成PO₄四面体（tetrahedra），该四面体与六个等价的LiO₆八面体以及六个等价的FeO₆八面体共享顶点。共享顶点的八面体倾斜角范围为49°至52°。P–O键存在两种键长：两个较短键长为1.56埃，两个较长键长为1.58埃。体系中存在两种不等价的O²⁻位点。在第一种O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与两个等价的Li⁺、一个Fe²⁺以及一个P⁵⁺成键。在第二种O²⁻位点中，O²⁻以畸变矩形跷跷板状配位构型与一个Li⁺、两个等价的Fe²⁺以及一个P⁵⁺成键。

搜集汇总

背景与挑战

背景概述

该数据集详细记录了LiFePO4材料的晶体结构信息，包括其正交晶系Imma空间群特征、Li/Fe/P原子与O原子的键合方式(八面体和四面体配位)以及具体的键长数据(2.13-2.17Å)。这些结构参数对理解该材料的物理化学性质具有重要意义。