U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ga4Ge(PbS3)4 by Materials Project
Abstract
Pb4Ga4GeS12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with two equivalent GaS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Ga–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.51 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Ga3+, one Pb2+, and one Ge4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200793
- 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; Ga4Ge(PbS3)4; Ga-Ge-Pb-S
- OSTI Identifier:
- 1731396
- DOI:
- https://doi.org/10.17188/1731396
Citation Formats
The Materials Project. Materials Data on Ga4Ge(PbS3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731396.
The Materials Project. Materials Data on Ga4Ge(PbS3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1731396
The Materials Project. 2020.
"Materials Data on Ga4Ge(PbS3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1731396. https://www.osti.gov/servlets/purl/1731396. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731396,
title = {Materials Data on Ga4Ge(PbS3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb4Ga4GeS12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with two equivalent GaS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Ga–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.51 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Ga3+, one Pb2+, and one Ge4+ atom.},
doi = {10.17188/1731396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}