U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3Mg(BO2)5 by Materials Project
Abstract
Na3Mg(BO2)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.02 Å. Mg2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Mg–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-683990
- 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; Na3Mg(BO2)5; B-Mg-Na-O
- OSTI Identifier:
- 1283836
- DOI:
- https://doi.org/10.17188/1283836
Citation Formats
The Materials Project. Materials Data on Na3Mg(BO2)5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283836.
The Materials Project. Materials Data on Na3Mg(BO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1283836
The Materials Project. 2020.
"Materials Data on Na3Mg(BO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1283836. https://www.osti.gov/servlets/purl/1283836. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283836,
title = {Materials Data on Na3Mg(BO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Mg(BO2)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.02 Å. Mg2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Mg–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded to two Na1+, one Mg2+, and one B3+ atom to form distorted corner-sharing ONa2MgB tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded to two Na1+, one Mg2+, and one B3+ atom to form distorted corner-sharing ONa2MgB tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms.},
doi = {10.17188/1283836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}