Materials Data on Zr3(Cu2Si3)2 by Materials Project
Abstract
Zr3Cu4Si6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si+2.67- atoms. All Zr–Si bond lengths are 2.88 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si+2.67- atoms. There are four shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. Cu1+ is bonded to four Si+2.67- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Cu–Si bond lengths. There are three inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si+2.67- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four equivalent Zr4+, four equivalent Cu1+, and one Si+2.67- atom. The Si–Si bond length is 2.30 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-27961
- 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; Zr3(Cu2Si3)2; Cu-Si-Zr
- OSTI Identifier:
- 1202108
- DOI:
- https://doi.org/10.17188/1202108
Citation Formats
The Materials Project. Materials Data on Zr3(Cu2Si3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202108.
The Materials Project. Materials Data on Zr3(Cu2Si3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202108
The Materials Project. 2020.
"Materials Data on Zr3(Cu2Si3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202108. https://www.osti.gov/servlets/purl/1202108. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202108,
title = {Materials Data on Zr3(Cu2Si3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3Cu4Si6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si+2.67- atoms. All Zr–Si bond lengths are 2.88 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si+2.67- atoms. There are four shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. Cu1+ is bonded to four Si+2.67- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Cu–Si bond lengths. There are three inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si+2.67- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four equivalent Zr4+, four equivalent Cu1+, and one Si+2.67- atom. The Si–Si bond length is 2.30 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.},
doi = {10.17188/1202108},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}