U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on In2(PS3)3 by Materials Project
Abstract
In2(PS3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one In2(PS3)3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.83 Å. In the second In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in amore »
- Publication Date:
- Other Number(s):
- mp-27753
- 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; In-P-S; In2(PS3)3; crystal structure
- OSTI Identifier:
- 1201938
- DOI:
- https://doi.org/10.17188/1201938
Citation Formats
Materials Data on In2(PS3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201938.
Materials Data on In2(PS3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1201938
2020.
"Materials Data on In2(PS3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1201938. https://www.osti.gov/servlets/purl/1201938. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1201938,
title = {Materials Data on In2(PS3)3 by Materials Project},
abstractNote = {In2(PS3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one In2(PS3)3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.83 Å. In the second In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom.},
doi = {10.17188/1201938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}