U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Cu2(Si2O5)3 by Materials Project
Abstract
Li2Cu2(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.92 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.25–2.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-757870
- 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; Li2Cu2(Si2O5)3; Cu-Li-O-Si
- OSTI Identifier:
- 1290912
- DOI:
- https://doi.org/10.17188/1290912
Citation Formats
The Materials Project. Materials Data on Li2Cu2(Si2O5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290912.
The Materials Project. Materials Data on Li2Cu2(Si2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1290912
The Materials Project. 2020.
"Materials Data on Li2Cu2(Si2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1290912. https://www.osti.gov/servlets/purl/1290912. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290912,
title = {Materials Data on Li2Cu2(Si2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cu2(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.92 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.25–2.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1290912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}