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Title: Materials Data on Mg6GaBO8 by Materials Project

Abstract

Mg6GaBO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three 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 octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent GaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.07–2.23 Å. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four equivalent GaO6 octahedra and edges with twelve MgO6 octahedra. Themore » corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.13 Å) Ga–O bond lengths. B is bonded in a square co-planar geometry to four O atoms. All B–O bond lengths are 2.13 Å. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Ga atom to form OMg4Ga square pyramids that share corners with four OMg4B2 octahedra, corners with five equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 83°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with eight OMg4B2 octahedra, and edges with four equivalent OMg4Ga square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six OMg4B2 octahedra, corners with four equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four Mg and two equivalent Ga atoms to form OMg4Ga2 octahedra that share corners with six OMg4B2 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg4Ga square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six OMg4Ga2 octahedra, corners with four equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.07 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1033258
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; Mg6GaBO8; B-Ga-Mg-O
OSTI Identifier:
1655347
DOI:
https://doi.org/10.17188/1655347

Citation Formats

The Materials Project. Materials Data on Mg6GaBO8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1655347.
The Materials Project. Materials Data on Mg6GaBO8 by Materials Project. United States. doi:https://doi.org/10.17188/1655347
The Materials Project. 2017. "Materials Data on Mg6GaBO8 by Materials Project". United States. doi:https://doi.org/10.17188/1655347. https://www.osti.gov/servlets/purl/1655347. Pub date:Thu May 25 00:00:00 EDT 2017
@article{osti_1655347,
title = {Materials Data on Mg6GaBO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6GaBO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three 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 octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent GaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.07–2.23 Å. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four equivalent GaO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.13 Å) Ga–O bond lengths. B is bonded in a square co-planar geometry to four O atoms. All B–O bond lengths are 2.13 Å. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Ga atom to form OMg4Ga square pyramids that share corners with four OMg4B2 octahedra, corners with five equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 83°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with eight OMg4B2 octahedra, and edges with four equivalent OMg4Ga square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six OMg4B2 octahedra, corners with four equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four Mg and two equivalent Ga atoms to form OMg4Ga2 octahedra that share corners with six OMg4B2 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg4Ga square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six OMg4Ga2 octahedra, corners with four equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.07 Å.},
doi = {10.17188/1655347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}