Materials Data on TeI by Materials Project

TeI crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two TeI ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to two Te and one I atom. There are one shorter (2.87 Å) and one longer (2.89 Å) Te–Te bond lengths. The Te–I bond length is 2.78 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to two Te and two I atoms. The Te–Te bond length is 2.87 Å. There are one shorter (3.23 Å) and one longer (3.26 Å) Te–I bond lengths. In the third Te site, Te is bonded in a distorted single-bond geometry to two Te and one I atom. The Te–Te bond length is 2.89 Å. The Te–I bond length is 2.78 Å. In the fourth Te site, Te is bonded in a rectangular see-saw-like geometry to two Te and two I atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Te–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Te atom. In the second I site, I is bonded in a single-bond geometry to one Te atom. In the third I site, I is bonded in an L-shaped geometry to two Te atoms. In the fourth I site, I is bonded in an L-shaped geometry to two Te atoms.

一碘化碲（TeI）结晶于三斜晶系（triclinic）P-1空间群。该晶体结构为一维构型，包含两条沿[1, 0, 0]晶向取向的TeI带状结构。体系中存在四个不等价的Te原子位点：在第一个Te位点中，Te原子以畸变单键配位几何与两个Te原子及一个I原子成键，存在一条较短（2.87 Å）与一条较长（2.89 Å）的Te–Te键，Te–I键长为2.78 Å；在第二个Te位点中，Te原子以矩形跷跷板型配位几何与两个Te原子及两个I原子成键，Te–Te键长为2.87 Å，存在一条较短（3.23 Å）与一条较长（3.26 Å）的Te–I键；在第三个Te位点中，Te原子以畸变单键配位几何与两个Te原子及一个I原子成键，Te–Te键长为2.89 Å，Te–I键长为2.78 Å；在第四个Te位点中，Te原子以矩形跷跷板型配位几何与两个Te原子及两个I原子成键，存在一条较短（3.18 Å）与一条较长（3.20 Å）的Te–I键。体系中另有四个不等价的I原子位点：在第一个I位点中，I原子以单键配位几何与一个Te原子成键；在第二个I位点中，I原子以单键配位几何与一个Te原子成键；在第三个I位点中，I原子以L型配位几何与两个Te原子成键；在第四个I位点中，I原子以L型配位几何与两个Te原子成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了TeI（碘化碲）的晶体结构数据，其结晶于三斜晶系P-1空间群，形成一维的TeI带结构。数据详细描述了四个不等价Te位点和四个不等价I位点的键合几何与键长，例如Te-Te键长在2.87-2.89 Å之间，Te-I键长在2.78-3.26 Å范围内，这有助于理解材料的原子级构型和化学性质。