Materials Data on LiTaO3 by Materials Project

LiTaO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.08 Å) and three longer (2.31 Å) Li–O bond lengths. Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.93 Å) and three longer (2.09 Å) Ta–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ atoms.

钽酸锂（LiTaO₃）具有类钛铁矿（Ilmenite）结构，结晶于三方晶系R3c空间群（trigonal R3c space group）。该结构为三维空间构型。Li⁺以六配位几何构型与六个等价的O²⁻成键，其中存在3条较短的Li-O键（键长为2.08 Å）与3条较长的Li-O键（键长为2.31 Å）。Ta⁵⁺与六个等价的O²⁻成键，形成共顶点的TaO₆八面体。共顶点八面体的倾斜角为38°，其中存在3条较短的Ta-O键（键长为1.93 Å）与3条较长的Ta-O键（键长为2.09 Å）。O²⁻以畸变的跷跷板型几何构型与两个等价的Li⁺以及两个等价的Ta⁵⁺成键。

搜集汇总

背景与挑战

背景概述

该数据集描述了LiTaO3材料的晶体结构，其属于Ilmenite-like结构，空间群为R3c。Li1+以6配位几何结构与O2-原子键合，键长分为2.08 Å和2.31 Å；Ta5+与O2-形成角共享TaO6八面体，键长分为1.93 Å和2.09 Å。