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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi2S3 by Materials Project

Bi2S3 is Stibnite structured and 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 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Bi3+ atoms to form distorted edge-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiS by Materials Project

BiS crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two BiS ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–3.30 Å. In the second Bi2+ site, Bi2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.04 Å. In the third Bi2+ site, Bi2+ is bonded in a distorted single-bond geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Bi2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five Bi2+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Bi2+ atoms.

36 MATERIALS SCIENCE↗