U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Cu(Si2O5)2 by Materials Project
Abstract
Li2Cu(Si2O5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.15 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bondmore »
- Publication Date:
- Other Number(s):
- mp-1178070
- 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-Li-O-Si; Li2Cu(Si2O5)2; crystal structure
- OSTI Identifier:
- 1737744
- DOI:
- https://doi.org/10.17188/1737744
Citation Formats
Materials Data on Li2Cu(Si2O5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1737744.
Materials Data on Li2Cu(Si2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1737744
2020.
"Materials Data on Li2Cu(Si2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1737744. https://www.osti.gov/servlets/purl/1737744. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1737744,
title = {Materials Data on Li2Cu(Si2O5)2 by Materials Project},
abstractNote = {Li2Cu(Si2O5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.15 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are ten 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 bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu2+, and one Si4+ atom. 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 trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms.},
doi = {10.17188/1737744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 04:00:00 UTC 2020},
month = {Thu Apr 30 04:00:00 UTC 2020}
}