U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on P4Se5 by Materials Project
Abstract
P4Se5 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four P4Se5 clusters. there are four inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.23 Å. In the second P+2.50+ site, P+2.50+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.14 Å) and two longer (2.30 Å) P–Se bond lengths. In the fourth P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.28–2.32 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P+2.50+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fourth Se2- site,more »
- Publication Date:
- Other Number(s):
- mp-2447
- 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; P-Se; P4Se5; crystal structure
- OSTI Identifier:
- 1200112
- DOI:
- https://doi.org/10.17188/1200112
Citation Formats
Materials Data on P4Se5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200112.
Materials Data on P4Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1200112
2020.
"Materials Data on P4Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1200112. https://www.osti.gov/servlets/purl/1200112. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1200112,
title = {Materials Data on P4Se5 by Materials Project},
abstractNote = {P4Se5 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four P4Se5 clusters. there are four inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.23 Å. In the second P+2.50+ site, P+2.50+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.14 Å) and two longer (2.30 Å) P–Se bond lengths. In the fourth P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.28–2.32 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P+2.50+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to two P+2.50+ atoms.},
doi = {10.17188/1200112},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}