Materials Data on LiVSiO4 by Materials Project

LiVSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom.

LiVSiO₄ 为源自黑锰矿（Hausmannite）的晶体材料，其结晶于正交晶系Pna2₁空间群，具有三维骨架结构。Li1+ 与六个O2- 配位形成畸变LiO₆八面体，该八面体分别与四个等价的LiO₆八面体、四个等价的VO₆八面体、四个等价的SiO₄四面体共享顶点，与两个等价的VO₆八面体共享棱，还与一个SiO₄四面体共享一条棱。八面体间的顶点倾斜角范围为54°~62°，Li–O 键长分布在2.04~2.43 Å之间。V3+ 与六个O2- 配位形成VO₆八面体，该八面体分别与四个等价的LiO₆八面体、两个等价的SiO₄四面体共享顶点，与两个等价的LiO₆八面体、两个等价的VO₆八面体以及两个等价的SiO₄四面体共享棱。八面体间的顶点倾斜角范围为54°~62°，V–O 键长分布在2.03~2.10 Å之间。Si4+ 与四个O2- 配位形成SiO₄四面体，该四面体分别与两个等价的VO₆八面体、四个等价的LiO₆八面体共享顶点，与一个LiO₆八面体共享一条棱，还与两个等价的VO₆八面体共享棱。四面体间的顶点倾斜角范围为52°~67°，Si–O 键长分布在1.64~1.69 Å之间。体系中存在四个不等价的O2- 配位位点：第一类O2- 位点中，O2- 以类矩形跷跷板几何构型与一个Li1+、两个等价的V3+ 以及一个Si4+ 配位；第二类O2- 位点中，O2- 以畸变类矩形跷跷板几何构型与两个等价的Li1+、一个V3+ 以及一个Si4+ 配位；第三类O2- 位点中，O2- 以畸变类矩形跷跷板几何构型与两个等价的Li1+、一个V3+ 以及一个Si4+ 配位；第四类O2- 位点中，O2- 以畸变类矩形跷跷板几何构型与一个Li1+、两个等价的V3+ 以及一个Si4+ 配位。

搜集汇总

背景与挑战

背景概述

该数据集提供了LiVSiO4材料的详细晶体结构数据，包括其Hausmannite衍生结构、正交晶系Pna2_1空间群以及三维原子排列。它描述了Li、V、Si和O原子之间的键合方式、键长范围和共享几何，适用于材料科学和化学领域的研究和分析。