U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KCu4AsS4 by Materials Project
Abstract
KCu4AsS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.62 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–3.00 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.30 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.45 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one K1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557728
- 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; KCu4AsS4; As-Cu-K-S
- OSTI Identifier:
- 1269977
- DOI:
- https://doi.org/10.17188/1269977
Citation Formats
The Materials Project. Materials Data on KCu4AsS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269977.
The Materials Project. Materials Data on KCu4AsS4 by Materials Project. United States. doi:https://doi.org/10.17188/1269977
The Materials Project. 2020.
"Materials Data on KCu4AsS4 by Materials Project". United States. doi:https://doi.org/10.17188/1269977. https://www.osti.gov/servlets/purl/1269977. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269977,
title = {Materials Data on KCu4AsS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KCu4AsS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.62 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–3.00 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.30 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.45 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one K1+ and five Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent K1+, two equivalent Cu1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Cu1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one As3+ atom.},
doi = {10.17188/1269977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}