U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y(CuS2)3 by Materials Project
Abstract
Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- ismore »
- Publication Date:
- Other Number(s):
- mvc-14516
- 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; Cu-S-Y; Y(CuS2)3; crystal structure
- OSTI Identifier:
- 1319240
- DOI:
- https://doi.org/10.17188/1319240
Citation Formats
Materials Data on Y(CuS2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319240.
Materials Data on Y(CuS2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1319240
2020.
"Materials Data on Y(CuS2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1319240. https://www.osti.gov/servlets/purl/1319240. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1319240,
title = {Materials Data on Y(CuS2)3 by Materials Project},
abstractNote = {Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom.},
doi = {10.17188/1319240},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 04:00:00 UTC 2020},
month = {Wed Jul 15 04:00:00 UTC 2020}
}