Materials Data on Zr2Se3 by Materials Project

Zr2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Zr–Se bond distances ranging from 2.67–2.78 Å. In the second Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.68 Å) and four longer (2.77 Å) Zr–Se bond lengths. In the third Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.69 Å) and two longer (2.72 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr3+ atoms.

二硒化三锆（Zr₂Se₃）结晶于单斜晶系C2/m空间群，其晶体结构为三维网状结构。体系中存在三个不等价的Zr³+位点：在第一个Zr³+位点中，Zr³+与六个Se²-原子成键，形成兼具共边与共顶角特征的ZrSe₆八面体；共顶角八面体的倾斜角为5°，Zr–Se键的键长分布范围为2.67~2.78 Å。在第二个Zr³+位点中，Zr³+与六个Se²-原子成键，形成兼具共边与共顶角特征的ZrSe₆八面体；共顶角八面体的倾斜角为3°，其中包含两条较短的Zr–Se键（键长2.68 Å）与四条较长的Zr–Se键（键长2.77 Å）。在第三个Zr³+位点中，Zr³+与六个Se²-原子成键，形成兼具共边与共顶角特征的ZrSe₆八面体；共顶角八面体的倾斜角范围为3°~5°，其中包含四条较短的Zr–Se键（键长2.69 Å）与两条较长的Zr–Se键（键长2.72 Å）。体系中另有两个不等价的Se²-位点：在第一个Se²-位点中，Se²-以矩形跷跷板型几何构型与四个Zr³+原子成键；在第二个Se²-位点中，Se²-同样以矩形跷跷板型几何构型与四个Zr³+原子成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了Zr2Se3材料的详细晶体结构数据，来自Materials Project项目。它描述了Zr2Se3结晶为单斜晶系C2/m空间群，包含三个不等价的Zr3+位点和两个不等价的Se2-位点，并详细列出了键长、角度等结构参数，适用于材料科学研究。