U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on As2SeS2 by Materials Project
Abstract
As2SeS2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2SeS2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to one Se2- and two S2- atoms. The As–Se bond length is 2.48 Å. Both As–S bond lengths are 2.31 Å. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to one Se2- and two S2- atoms. The As–Se bond length is 2.50 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. Se2- is bonded in an L-shaped geometry to two As3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two As3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1229167
- 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; As-S-Se; As2SeS2; crystal structure
- OSTI Identifier:
- 1738229
- DOI:
- https://doi.org/10.17188/1738229
Citation Formats
Materials Data on As2SeS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738229.
Materials Data on As2SeS2 by Materials Project. United States. doi:https://doi.org/10.17188/1738229
2020.
"Materials Data on As2SeS2 by Materials Project". United States. doi:https://doi.org/10.17188/1738229. https://www.osti.gov/servlets/purl/1738229. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738229,
title = {Materials Data on As2SeS2 by Materials Project},
abstractNote = {As2SeS2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2SeS2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to one Se2- and two S2- atoms. The As–Se bond length is 2.48 Å. Both As–S bond lengths are 2.31 Å. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to one Se2- and two S2- atoms. The As–Se bond length is 2.50 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. Se2- is bonded in an L-shaped geometry to two As3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two As3+ atoms.},
doi = {10.17188/1738229},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}