U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu2HgGeS4 by Materials Project
Abstract
Cu2HgGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Hg–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the third S2- site, S2- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-557574
- 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; crystal structure; Cu-Ge-Hg-S; Cu2HgGeS4
- OSTI Identifier:
- 1269899
- DOI:
- https://doi.org/10.17188/1269899
Citation Formats
Materials Data on Cu2HgGeS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269899.
Materials Data on Cu2HgGeS4 by Materials Project. United States. doi:https://doi.org/10.17188/1269899
2020.
"Materials Data on Cu2HgGeS4 by Materials Project". United States. doi:https://doi.org/10.17188/1269899. https://www.osti.gov/servlets/purl/1269899. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1269899,
title = {Materials Data on Cu2HgGeS4 by Materials Project},
abstractNote = {Cu2HgGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Hg–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra.},
doi = {10.17188/1269899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}