Materials Data on Bi2Se by Materials Project

Bi2Se crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Bi2Se ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. There are one shorter (3.08 Å) and one longer (3.26 Å) Bi–Se bond lengths. In the second Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.23 Å. Se2- is bonded to five Bi1+ atoms to form distorted edge-sharing SeBi5 square pyramids.

Bi₂Se结晶于单斜晶系P2₁/c空间群。该结构为一维构型，包含两条沿(1, 0, 0)方向取向的Bi₂Se带状晶链。体系内存在两个不等价的Bi⁺配位位点：在第一个Bi⁺位点中，Bi⁺以L形配位模式与两个等价的Se²⁻原子成键，Bi–Se键长分别为3.08 Å（较短）与3.26 Å（较长）。在第二个Bi⁺位点中，Bi⁺以畸变T形配位模式与三个等价的Se²⁻原子成键，Bi–Se键距分布范围为2.79~3.23 Å。Se²⁻与五个Bi⁺原子成键，形成畸变的共用棱SeBi₅四方锥结构。