U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu2SnS3 by Materials Project
Abstract
Cu2SnS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with ten CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.54 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SCu2Sn2 tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the third S2- site, S2-more »
- Publication Date:
- Other Number(s):
- mp-10519
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-S-Sn; Cu2SnS3; crystal structure
- OSTI Identifier:
- 1187174
- DOI:
- https://doi.org/10.17188/1187174
Citation Formats
Materials Data on Cu2SnS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187174.
Materials Data on Cu2SnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1187174
2020.
"Materials Data on Cu2SnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1187174. https://www.osti.gov/servlets/purl/1187174. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187174,
title = {Materials Data on Cu2SnS3 by Materials Project},
abstractNote = {Cu2SnS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with ten CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.54 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SCu2Sn2 tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.},
doi = {10.17188/1187174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}