Materials Data on Li2V3FeO8 by Materials Project

Li2FeV3O8 is Spinel-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three VO6 octahedra, corners with three equivalent FeO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.78–1.98 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V4+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Fe2+ atom to form distorted OLiV2Fe tetrahedra that share corners with four OLiV3 tetrahedra and edges with two equivalent OLiV2Fe tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two V4+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Fe tetrahedra.

Li₂FeV₃O₈ 为尖晶石衍生结构，结晶于正交晶系（orthorhombic）Cmc2₁空间群。该结构为三维框架结构。体系中存在两类不等价的Li⁺位点。在第一类Li⁺位点中，Li⁺与四个O²⁻原子配位，形成LiO₄四面体；该四面体分别与三个等价的FeO₆八面体以及九个VO₆八面体通过角共享方式相连。角共享八面体的倾斜角介于55°~63°之间。Li–O键的键长分布范围为1.96~2.00 Å。在第二类Li⁺位点中，Li⁺与四个O²⁻原子配位，形成畸变的LiO₄三角锥；该三角锥分别与三个VO₆八面体、三个等价的FeO₆八面体通过角共享方式相连，并与三个VO₆八面体通过边共享方式相连。角共享八面体的倾斜角介于61°~64°之间。Li–O键的键长分布范围为1.78~1.98 Å。体系中存在两类不等价的V⁴+位点。在第一类V⁴+位点中，V⁴+与六个O²⁻原子配位，形成VO₆八面体；该八面体分别与两个等价的FeO₆八面体通过角共享相连、与三个等价的LiO₄四面体通过角共享相连、与一个LiO₄三角锥通过角-角共享相连、与一个FeO₆八面体通过边-边共享相连、与四个VO₆八面体通过边共享相连，并与一个LiO₄三角锥通过边-边共享相连。角共享八面体的倾斜角介于51°~52°之间。V–O键的键长分布范围为1.90~2.03 Å。在第二类V⁴+位点中，V⁴+与六个O²⁻原子配位，形成VO₆八面体；该八面体分别与两个等价的FeO₆八面体通过角共享相连、与三个等价的LiO₄四面体通过角共享相连、与一个LiO₄三角锥通过角-角共享相连、与一个FeO₆八面体通过边-边共享相连、与四个等价的VO₆八面体通过边共享相连，并与一个LiO₄三角锥通过边-边共享相连。角共享八面体的倾斜角为53°。V–O键的键长分布范围为2.03~2.06 Å。Fe²+与六个O²⁻原子配位，形成FeO₆八面体；该八面体分别与六个VO₆八面体通过角共享相连、与三个等价的LiO₄四面体通过角共享相连、与三个等价的LiO₄三角锥通过角共享相连，并与三个VO₆八面体通过边共享相连。角共享八面体的倾斜角介于51°~53°之间。Fe–O键的键长分布范围为2.05~2.14 Å。体系中存在六类不等价的O²⁻位点。在第一类O²⁻位点中，O²⁻以类矩形跷跷板配位几何与1个Li⁺、2个等价的V⁴+以及1个Fe²+原子相连。在第二类O²⁻位点中，O²⁻以畸变类矩形跷跷板配位几何与1个Li⁺、2个V⁴+以及1个Fe²+原子相连。在第三类O²⁻位点中，O²⁻与1个Li⁺、2个等价的V⁴+以及1个Fe²+原子配位，形成畸变的OLiV₂Fe四面体；该四面体分别与四个OLiV₃四面体通过角共享相连，并与两个等价的OLiV₂Fe四面体通过边共享相连。在第四类O²⁻位点中，O²⁻以类矩形跷跷板配位几何与1个Li⁺以及3个V⁴+原子相连。在第五类O²⁻位点中，O²⁻与1个Li⁺以及3个V⁴+原子配位，形成畸变的角共享OLiV₃四面体。在第六类O²⁻位点中，O²⁻与1个Li⁺、2个V⁴+以及1个Fe²+原子配位，形成兼具畸变边共享与角共享特征的OLiV₂Fe四面体。