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Title: Materials Data on Mg(GaO2)2 by Materials Project

Abstract

MgGa2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.96 Å) and one longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six equivalent GaO6 octahedra. There are three shorter (2.05 Å) and three longer (2.09 Å) Mg–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms tomore » form GaO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.97 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-753846
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; Mg(GaO2)2; Ga-Mg-O
OSTI Identifier:
1289162
DOI:
https://doi.org/10.17188/1289162

Citation Formats

The Materials Project. Materials Data on Mg(GaO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289162.
The Materials Project. Materials Data on Mg(GaO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1289162
The Materials Project. 2020. "Materials Data on Mg(GaO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1289162. https://www.osti.gov/servlets/purl/1289162. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289162,
title = {Materials Data on Mg(GaO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgGa2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.96 Å) and one longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six equivalent GaO6 octahedra. There are three shorter (2.05 Å) and three longer (2.09 Å) Mg–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.97 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids.},
doi = {10.17188/1289162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}