U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaB3O10 by Materials Project
Abstract
(CaB3O7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one CaB3O7 sheet oriented in the (0, 0, 1) direction. In the CaB3O7 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bentmore »
- Publication Date:
- Other Number(s):
- mp-1182657
- 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; B-Ca-O; CaB3O10; crystal structure
- OSTI Identifier:
- 1699733
- DOI:
- https://doi.org/10.17188/1699733
Citation Formats
Materials Data on CaB3O10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699733.
Materials Data on CaB3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1699733
2020.
"Materials Data on CaB3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1699733. https://www.osti.gov/servlets/purl/1699733. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1699733,
title = {Materials Data on CaB3O10 by Materials Project},
abstractNote = {(CaB3O7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one CaB3O7 sheet oriented in the (0, 0, 1) direction. In the CaB3O7 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.},
doi = {10.17188/1699733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}