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Title: Materials Data on Mg3(BO3)2 by Materials Project

Abstract

Mg3B2O6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.09 Å) and four longer (2.12 Å) Mg–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 4-coordinate geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-5005
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; Mg3(BO3)2; B-Mg-O
OSTI Identifier:
1208558
DOI:
https://doi.org/10.17188/1208558

Citation Formats

The Materials Project. Materials Data on Mg3(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208558.
The Materials Project. Materials Data on Mg3(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1208558
The Materials Project. 2020. "Materials Data on Mg3(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1208558. https://www.osti.gov/servlets/purl/1208558. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1208558,
title = {Materials Data on Mg3(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3B2O6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.09 Å) and four longer (2.12 Å) Mg–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 4-coordinate geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom.},
doi = {10.17188/1208558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}