Materials Data on LiVSiO4 by Materials Project

LiVSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–1.99 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent SiO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Si–O bond distances ranging from 1.79–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V3+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent V3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiV2Si trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one V3+, and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLiVSi2 trigonal pyramids.

LiVSiO₄为钛铁矿型衍生结构，结晶于正交晶系（orthorhombic）的Pnma空间群。该结构为三维框架结构。锂离子（Li¹⁺）以扭曲矩形跷跷板状配位几何与四个氧离子（O²⁻）成键，Li—O键长分布范围为1.83~1.99 Å。钒离子（V³⁺）与六个氧离子（O²⁻）配位形成VO₆八面体，该八面体与四个等价VO₆八面体共享顶点、与四个等价SiO₆八面体共享顶点，同时与两个等价SiO₆八面体共享棱边；共享顶点的八面体倾斜角范围为50°~51°，V—O键长分布范围为2.03~2.08 Å。硅离子（Si⁴⁺）与六个氧离子（O²⁻）配位形成SiO₆八面体，该八面体与四个等价VO₆八面体共享顶点、与两个等价VO₆八面体共享棱边，同时与两个等价SiO₆八面体共享棱边；共享顶点的八面体倾斜角范围为50°~51°，Si—O键长分布范围为1.79~1.87 Å。体系中存在三个不等价的氧离子位点：在第一个氧离子位点中，O²⁻以矩形跷跷板状配位几何分别与一个Li¹⁺、一个V³⁺以及两个等价的Si⁴⁺原子成键；在第二个氧离子位点中，O²⁻与一个Li¹⁺、两个等价的V³⁺以及一个Si⁴⁺原子成键，形成兼具扭曲棱边共享与顶点共享特征的OLiV₂Si三角锥结构；在第三个氧离子位点中，O²⁻与一个Li¹⁺、一个V³⁺以及两个等价的Si⁴⁺原子成键，形成兼具扭曲棱边共享与顶点共享特征的OLiVSi₂三角锥结构。