U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on As2P2S7 by Materials Project
Abstract
As2P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2P2S7 clusters. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. Both As–S bond lengths are 2.28 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. Both As–S bond lengths are 2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.95–2.13 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.94–2.13 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded inmore »
- Publication Date:
- Other Number(s):
- mp-540883
- 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-P-S; As2P2S7; crystal structure
- OSTI Identifier:
- 1264853
- DOI:
- https://doi.org/10.17188/1264853
Citation Formats
Materials Data on As2P2S7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264853.
Materials Data on As2P2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1264853
2020.
"Materials Data on As2P2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1264853. https://www.osti.gov/servlets/purl/1264853. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1264853,
title = {Materials Data on As2P2S7 by Materials Project},
abstractNote = {As2P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2P2S7 clusters. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. Both As–S bond lengths are 2.28 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. Both As–S bond lengths are 2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.95–2.13 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.94–2.13 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom.},
doi = {10.17188/1264853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}