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Title: Materials Data on Ga4SiO8 by Materials Project

Abstract

Ga4SiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 two equivalent SiO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ga–O bond distances ranging from 1.93–2.12 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SiO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.73 Å) and four longer (1.90 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ga3+ and two equivalent Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-755053
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; Ga4SiO8; Ga-O-Si
OSTI Identifier:
1289747
DOI:
https://doi.org/10.17188/1289747

Citation Formats

The Materials Project. Materials Data on Ga4SiO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289747.
The Materials Project. Materials Data on Ga4SiO8 by Materials Project. United States. doi:https://doi.org/10.17188/1289747
The Materials Project. 2020. "Materials Data on Ga4SiO8 by Materials Project". United States. doi:https://doi.org/10.17188/1289747. https://www.osti.gov/servlets/purl/1289747. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289747,
title = {Materials Data on Ga4SiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga4SiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 two equivalent SiO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ga–O bond distances ranging from 1.93–2.12 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SiO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.73 Å) and four longer (1.90 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ga3+ and two equivalent Si4+ atoms.},
doi = {10.17188/1289747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}