U.S. Department of EnergyOffice of Scientific and Technical Information
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 two shorter (2.06 Å) and four longer (2.12 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 two equivalent GaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.22 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 0–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent GaO6 octahedra, andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1033242
- 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:
- 1651890
- DOI:
- https://doi.org/10.17188/1651890
Citation Formats
The Materials Project. Materials Data on Mg6GaBO8 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1651890.
The Materials Project. Materials Data on Mg6GaBO8 by Materials Project. United States. doi:https://doi.org/10.17188/1651890
The Materials Project. 2017.
"Materials Data on Mg6GaBO8 by Materials Project". United States. doi:https://doi.org/10.17188/1651890. https://www.osti.gov/servlets/purl/1651890. Pub date:Thu May 25 00:00:00 EDT 2017
@article{osti_1651890,
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 two shorter (2.06 Å) and four longer (2.12 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 two equivalent GaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.22 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 0–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.12 Å) Ga–O bond lengths. B is bonded in a distorted square co-planar geometry to four equivalent O atoms. All B–O bond lengths are 2.12 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four equivalent OMg2Ga2B2 octahedra, corners with five equivalent OMg5 square pyramids, and edges with eight OMg5Ga octahedra. The corner-sharing octahedral tilt angles are 87°. In the second O site, O is bonded to five Mg and one Ga atom to form OMg5Ga octahedra that share corners with six equivalent OMg5Ga octahedra, edges with eight OMg2Ga2B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to two equivalent Mg, two equivalent Ga, and two equivalent B atoms to form OMg2Ga2B2 octahedra that share corners with six OMg2Ga2B2 octahedra, corners with four equivalent OMg5 square pyramids, and edges with eight OMg5Ga octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg2Ga2B2 octahedra, edges with eight OMg5Ga octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg2Ga2B2 octahedra, edges with eight OMg5Ga octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.18 Å.},
doi = {10.17188/1651890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}