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Title: Materials Data on MgGaBO4 by Materials Project

Abstract

GaMgBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent GaO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.98–2.15 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ga3+ atoms to form OMgGa3 tetrahedra that share corners with seven OMg2GaB tetrahedra and edges with two equivalent OMgGa3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and onemore » B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mg2+, one Ga3+, and one B3+ atom to form distorted corner-sharing OMg2GaB tetrahedra.« less

Publication Date:
Other Number(s):
mp-1210623
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MgGaBO4; B-Ga-Mg-O
OSTI Identifier:
1656421
DOI:
https://doi.org/10.17188/1656421

Citation Formats

The Materials Project. Materials Data on MgGaBO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656421.
The Materials Project. Materials Data on MgGaBO4 by Materials Project. United States. doi:https://doi.org/10.17188/1656421
The Materials Project. 2020. "Materials Data on MgGaBO4 by Materials Project". United States. doi:https://doi.org/10.17188/1656421. https://www.osti.gov/servlets/purl/1656421. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1656421,
title = {Materials Data on MgGaBO4 by Materials Project},
author = {The Materials Project},
abstractNote = {GaMgBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent GaO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.98–2.15 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ga3+ atoms to form OMgGa3 tetrahedra that share corners with seven OMg2GaB tetrahedra and edges with two equivalent OMgGa3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mg2+, one Ga3+, and one B3+ atom to form distorted corner-sharing OMg2GaB tetrahedra.},
doi = {10.17188/1656421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}