U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SnHg6(P2Cl3)2 by Materials Project
Abstract
Hg6Sn(P2Cl3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.85–3.33 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.93–3.35 Å. Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.64 Å) and three longer (3.20 Å) Sn–Cl bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-568612
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; SnHg6(P2Cl3)2; Cl-Hg-P-Sn
- OSTI Identifier:
- 1274546
- DOI:
- https://doi.org/10.17188/1274546
Citation Formats
The Materials Project. Materials Data on SnHg6(P2Cl3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274546.
The Materials Project. Materials Data on SnHg6(P2Cl3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1274546
The Materials Project. 2020.
"Materials Data on SnHg6(P2Cl3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1274546. https://www.osti.gov/servlets/purl/1274546. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1274546,
title = {Materials Data on SnHg6(P2Cl3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg6Sn(P2Cl3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.85–3.33 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.93–3.35 Å. Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.64 Å) and three longer (3.20 Å) Sn–Cl bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.20 Å. In the second P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the third P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg+1.33+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg+1.33+ and one Sn2+ atom.},
doi = {10.17188/1274546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}