U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2CuSi2O7 by Materials Project
Abstract
Ba2CuSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.03 Å. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Cu–O bond lengths are 1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1188107
- Report Number(s):
- mp-11613
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Ba2CuSi2O7; Ba-Cu-O-Si
Citation Formats
The Materials Project. Materials Data on Ba2CuSi2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1188107.
The Materials Project. Materials Data on Ba2CuSi2O7 by Materials Project. United States. https://doi.org/10.17188/1188107
The Materials Project. 2020.
"Materials Data on Ba2CuSi2O7 by Materials Project". United States. https://doi.org/10.17188/1188107. https://www.osti.gov/servlets/purl/1188107.
@article{osti_1188107,
title = {Materials Data on Ba2CuSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CuSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.03 Å. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Cu–O bond lengths are 1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1188107},
url = {https://www.osti.gov/biblio/1188107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}