U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hg2P2S7 by Materials Project
Abstract
Hg2P2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.53–2.97 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and corners with four equivalent HgS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-27171
- 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; Hg-P-S; Hg2P2S7; crystal structure
- OSTI Identifier:
- 1201383
- DOI:
- https://doi.org/10.17188/1201383
Citation Formats
Materials Data on Hg2P2S7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201383.
Materials Data on Hg2P2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1201383
2020.
"Materials Data on Hg2P2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1201383. https://www.osti.gov/servlets/purl/1201383. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1201383,
title = {Materials Data on Hg2P2S7 by Materials Project},
abstractNote = {Hg2P2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.53–2.97 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and corners with four equivalent HgS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one P5+ atom.},
doi = {10.17188/1201383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}