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Title: Materials Data on TaGaO4 by Materials Project

Abstract

GaTaO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Ga3+ atoms.

Publication Date:
Other Number(s):
mp-753378
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; TaGaO4; Ga-O-Ta
OSTI Identifier:
1289007
DOI:
https://doi.org/10.17188/1289007

Citation Formats

The Materials Project. Materials Data on TaGaO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1289007.
The Materials Project. Materials Data on TaGaO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289007
The Materials Project. 2017. "Materials Data on TaGaO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289007. https://www.osti.gov/servlets/purl/1289007. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1289007,
title = {Materials Data on TaGaO4 by Materials Project},
author = {The Materials Project},
abstractNote = {GaTaO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1289007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}