Materials Data on LiNbO3 by Materials Project

LiNbO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra, corners with three equivalent LiO6 pentagonal pyramids, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.

铌酸锂（LiNbO₃）具有方解石型结构，结晶于三方晶系R3c空间群，其结构为三维骨架结构。锂离子（Li¹⁺）与六个等价的氧离子（O²⁻）配位，形成畸变的LiO₆五棱锥配位多面体；该多面体分别与三个等价的NbO₆八面体共顶点、与六个等价的LiO₆五棱锥配位多面体共顶点、与三个等价的NbO₆八面体共边，并与一个NbO₆八面体共面。共顶点八面体的倾斜角为62°。Li–O键存在两组键长：三个较短键长（2.09 Å）与三个较长键长（2.27 Å）。铌离子（Nb⁵⁺）与六个等价的氧离子（O²⁻）配位，形成畸变的NbO₆八面体配位多面体；该多面体分别与六个等价的NbO₆八面体共顶点、与三个等价的LiO₆五棱锥配位多面体共顶点、与三个等价的LiO₆五棱锥配位多面体共边，并与一个LiO₆五棱锥配位多面体共面。共顶点八面体的倾斜角为41°。Nb–O键存在两组键长：三个较短键长（1.90 Å）与三个较长键长（2.18 Å）。氧离子（O²⁻）采取畸变的跷跷板型配位几何，分别与两个等价的Li¹⁺和两个等价的Nb⁵⁺配位。

搜集汇总

背景与挑战

背景概述

该数据集提供了铌酸锂（LiNbO3）的晶体结构数据，其属于方解石结构，结晶于三方晶系R3c空间群。数据详细描述了Li1+和Nb5+与O2-的键合方式、键长以及共享的几何构型，包括扭曲的LiO6五角锥和NbO6八面体的结构特征。