Materials Data on Cu4GeS4 by Materials Project
Cu4GeS4 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.37 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–3.01 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.36 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.39 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.38 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with five CuS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.27–2.33 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with seven CuS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.32 Å) Ge–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Ge4+ atom. In the third S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Cu1+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form distorted corner-sharing SCu3Ge tetrahedra. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1273091
- Report Number(s):
- mp-565590
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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