Materials Data on Bi2Se2S by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704090· OSTI ID:1704090

Bi2Se2S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three equivalent S2- atoms. There are a spread of Bi–Se bond distances ranging from 2.90–3.54 Å. There are two shorter (2.71 Å) and one longer (2.98 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.11 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1704090
• Report Number(s): mp-1227504
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-S-Se
Bi2Se2S
crystal structure