U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SnHg7(P2Br3)2 by Materials Project
Abstract
Hg7Sn(P2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and three Br1- atoms to form distorted HgP2Br3 square pyramids that share corners with three equivalent HgP2Br4 octahedra, corners with two equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, an edgeedge with one HgP2Br4 octahedra, and edges with two equivalent HgP2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to two P3- and four Br1- atoms to form distorted HgP2Br4 octahedra that share corners with two equivalent HgP2Br4 octahedra, corners with three equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, edges with four equivalent HgP2Br4 octahedra, and an edgeedge with one HgP2Br3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.14–3.48 Å. In the third Hg2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-570135
- 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; SnHg7(P2Br3)2; Br-Hg-P-Sn
- OSTI Identifier:
- 1275534
- DOI:
- https://doi.org/10.17188/1275534
Citation Formats
The Materials Project. Materials Data on SnHg7(P2Br3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275534.
The Materials Project. Materials Data on SnHg7(P2Br3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1275534
The Materials Project. 2020.
"Materials Data on SnHg7(P2Br3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1275534. https://www.osti.gov/servlets/purl/1275534. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275534,
title = {Materials Data on SnHg7(P2Br3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg7Sn(P2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and three Br1- atoms to form distorted HgP2Br3 square pyramids that share corners with three equivalent HgP2Br4 octahedra, corners with two equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, an edgeedge with one HgP2Br4 octahedra, and edges with two equivalent HgP2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to two P3- and four Br1- atoms to form distorted HgP2Br4 octahedra that share corners with two equivalent HgP2Br4 octahedra, corners with three equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, edges with four equivalent HgP2Br4 octahedra, and an edgeedge with one HgP2Br3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.14–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two P3- atoms. Both Hg–P bond lengths are 2.42 Å. Sn4+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All Sn–Br bond lengths are 2.76 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 trigonal pyramids. In the second P3- site, P3- is bonded to four Hg2+ atoms to form PHg4 tetrahedra that share corners with three equivalent PHg3P tetrahedra and a cornercorner with one PHg4 trigonal pyramid. In the third P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br4 octahedra and corners with three equivalent PHg4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the fourth P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br3 square pyramids and corners with three equivalent PHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.},
doi = {10.17188/1275534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}