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Title: Materials Data on Mg2BO4 by Materials Project

Abstract

Mg2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one B atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In themore » fourth O site, O is bonded to four Mg atoms to form a mixture of edge and corner-sharing OMg4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1210705
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; Mg2BO4; B-Mg-O
OSTI Identifier:
1675694
DOI:
https://doi.org/10.17188/1675694

Citation Formats

The Materials Project. Materials Data on Mg2BO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675694.
The Materials Project. Materials Data on Mg2BO4 by Materials Project. United States. doi:https://doi.org/10.17188/1675694
The Materials Project. 2020. "Materials Data on Mg2BO4 by Materials Project". United States. doi:https://doi.org/10.17188/1675694. https://www.osti.gov/servlets/purl/1675694. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1675694,
title = {Materials Data on Mg2BO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one B atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the fourth O site, O is bonded to four Mg atoms to form a mixture of edge and corner-sharing OMg4 tetrahedra.},
doi = {10.17188/1675694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}