U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgB3O13 by Materials Project
Abstract
MgB3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgB3O13 clusters. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.58 Å. There are three inequivalent B sites. In the first 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 second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the third 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 1.36–1.40 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth Omore »
- Publication Date:
- Other Number(s):
- mp-1204849
- 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-Mg-O; crystal structure; MgB3O13
- OSTI Identifier:
- 1752520
- DOI:
- https://doi.org/10.17188/1752520
Citation Formats
Materials Data on MgB3O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1752520.
Materials Data on MgB3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1752520
2020.
"Materials Data on MgB3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1752520. https://www.osti.gov/servlets/purl/1752520. Pub date:Tue Apr 28 20:00:00 EDT 2020
@article{osti_1752520,
title = {Materials Data on MgB3O13 by Materials Project},
abstractNote = {MgB3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgB3O13 clusters. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.58 Å. There are three inequivalent B sites. In the first 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 second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the third 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 1.36–1.40 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a water-like geometry to one Mg and one B atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirteenth O site, O is bonded in a water-like geometry to two B atoms.},
doi = {10.17188/1752520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}