U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Ca(BO3)2 by Materials Project
Abstract
Ba2Ca(BO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.37 Å) Ca–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ca2+, and one B3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-549737
- 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; Ba2Ca(BO3)2; B-Ba-Ca-O
- OSTI Identifier:
- 1267396
- DOI:
- https://doi.org/10.17188/1267396
Citation Formats
The Materials Project. Materials Data on Ba2Ca(BO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267396.
The Materials Project. Materials Data on Ba2Ca(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1267396
The Materials Project. 2020.
"Materials Data on Ba2Ca(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1267396. https://www.osti.gov/servlets/purl/1267396. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267396,
title = {Materials Data on Ba2Ca(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ca(BO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.37 Å) Ca–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ca2+, and one B3+ atom.},
doi = {10.17188/1267396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}