U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaCu(Si2O5)2 by Materials Project
Abstract
CaCuSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.69 Å) Ca–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-6189
- 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; CaCu(Si2O5)2; Ca-Cu-O-Si
- OSTI Identifier:
- 1277954
- DOI:
- https://doi.org/10.17188/1277954
Citation Formats
The Materials Project. Materials Data on CaCu(Si2O5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277954.
The Materials Project. Materials Data on CaCu(Si2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277954
The Materials Project. 2020.
"Materials Data on CaCu(Si2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277954. https://www.osti.gov/servlets/purl/1277954. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277954,
title = {Materials Data on CaCu(Si2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCuSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.69 Å) Ca–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom.},
doi = {10.17188/1277954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}