Materials Data on Li2V5O10 by Materials Project

Li2V5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.65 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.81–2.19 Å. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four V+3.60+ atoms to form OLiV4 square pyramids that share a cornercorner with one OLiV4 square pyramid, corners with two equivalent OLi2V2 trigonal pyramids, an edgeedge with one OLiV4 square pyramid, and an edgeedge with one OLi2V2 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+3.60+ atoms to form OLi2V2 trigonal pyramids that share corners with two equivalent OLiV4 square pyramids, an edgeedge with one OLiV4 square pyramid, and edges with two equivalent OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+3.60+ atoms.Li₂V₅O₁₀晶体属于三斜晶系P-1空间群，其结构为三维骨架。Li⁺采取六配位几何构型，与六个O²⁻原子成键，Li–O键长分布范围为2.03~2.65 Å。 体系中存在三个不等价的V⁺3.60+位点：在第一个V⁺3.60+位点中，V⁺3.60+与六个O²⁻原子成键，形成兼具畸变边共享与角共享特征的VO₆八面体；该角共享八面体的倾斜角为14°，V–O键长分布范围为1.81~2.19 Å。在第二个V⁺3.60+位点中，V⁺3.60+与六个O²⁻原子成键，形成边共享与角共享混合型VO₆八面体，角共享八面体的倾斜角范围为14°~15°，V–O键长分布范围为2.02~2.07 Å。在第三个V⁺3.60+位点中，V⁺3.60+与六个O²⁻原子成键，形成边共享与角共享混合型VO₆八面体，角共享八面体的倾斜角为15°，V–O键长分布范围为1.91~2.12 Å。 体系中存在五个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻与一个Li⁺及四个V⁺3.60+原子成键，形成OLiV₄四方锥结构；该四方锥与一个OLiV₄四方锥共享顶角，与两个等价的OLi₂V₂三角锥共享顶角，与一个OLiV₄四方锥共享边，同时与一个OLi₂V₂三角锥共享边。在第二个O²⁻位点中，O²⁻与两个等价Li⁺及两个等价V⁺3.60+原子成键，形成OLi₂V₂三角锥结构；该三角锥与两个等价的OLiV₄四方锥共享顶角，与一个OLiV₄四方锥共享边，同时与两个等价的OLi₂V₂三角锥共享边。在第三个O²⁻位点中，O²⁻采取矩形跷跷板型几何构型，与四个V⁺3.60+原子成键。在第四个O²⁻位点中，O²⁻采取畸变跷跷板型几何构型，与一个Li⁺及三个V⁺3.60+原子成键。在第五个O²⁻位点中，O²⁻采取四配位几何构型，与两个等价Li⁺及两个V⁺3.60+原子成键。