U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu3BO5 by Materials Project
Abstract
Cu3BO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.74 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.94 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213419
- 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; Cu3BO5; B-Cu-O
- OSTI Identifier:
- 1662303
- DOI:
- https://doi.org/10.17188/1662303
Citation Formats
The Materials Project. Materials Data on Cu3BO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1662303.
The Materials Project. Materials Data on Cu3BO5 by Materials Project. United States. doi:https://doi.org/10.17188/1662303
The Materials Project. 2020.
"Materials Data on Cu3BO5 by Materials Project". United States. doi:https://doi.org/10.17188/1662303. https://www.osti.gov/servlets/purl/1662303. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662303,
title = {Materials Data on Cu3BO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3BO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.74 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.94 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded to four Cu+2.33+ atoms to form distorted corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu+2.33+ and one B3+ atom.},
doi = {10.17188/1662303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}