Materials Data on Sb2S3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683258· OSTI ID:1683258

Sb2S3 is Stibnite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two Sb2S3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.26 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, an edgeedge with one SbS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–S bond distances ranging from 2.49–2.86 Å. In the third Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.57–3.19 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share edges with two equivalent SbS6 octahedra and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.88 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids.

• 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: 1683258
• Report Number(s): mp-1189633
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
S-Sb
Sb2S3
crystal structure