Materials Data on Ti3Se4 by Materials Project

Ti3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti+2.67+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Ti+2.67+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ti+2.67+ atoms.

三硒化四钛（Ti₃Se₄）结晶于六方晶系P6₃/m空间群。其结构为三维骨架。平均价态为+2.67的钛离子（Ti⁺2.67）与六个二价硒离子（Se²⁻）成键，形成兼具边共享、角共享与面共享的TiSe₆八面体。共角八面体的倾斜角介于43°至51°之间。Ti-Se键长的分布范围为2.56 Å至2.66 Å。体系中存在两个不等价的Se²⁻位点：在第一个Se²⁻位点中，Se²⁻与六个等价的Ti⁺2.67成键，形成畸变的面共享SeTi₆五角锥；在第二个Se²⁻位点中，Se²⁻采用畸变的矩形跷跷板状配位几何，与四个等价的Ti⁺2.67成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了Ti3Se4材料的晶体结构数据，包括其六方晶系P6_3/m空间群、三维结构特征，以及Ti和Se原子之间的键合细节与几何构型。