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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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 (3.15 Å) and one longer (3.16 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 2.76–3.17 Å. Se2- is bonded to five Bi1+ atoms to form edge-sharing SeBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Bi2Se by Materials Project

Bi2Se is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two bismuth molecules and two Bi3Se2 sheets oriented in the (0, 0, 1) direction. In each Bi3Se2 sheet, there are three inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.39 Å. In the second Bi1+ site, Bi1+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are three shorter (2.96 Å) and three longer (3.01 Å) Bi–Se bond lengths. In the third Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.29 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi1+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to six Bi1+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗