DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mg2TaFeO6 by Materials Project

Abstract

Mg2TaFeO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.73 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.71 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are four shorter (1.98 Å) and two longer (2.05 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one Fe3+ atom. In the second O2- site,more » O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OMg2Fe2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mvc-4359
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; Mg2TaFeO6; Fe-Mg-O-Ta
OSTI Identifier:
1320955
DOI:
https://doi.org/10.17188/1320955

Citation Formats

The Materials Project. Materials Data on Mg2TaFeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320955.
The Materials Project. Materials Data on Mg2TaFeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1320955
The Materials Project. 2020. "Materials Data on Mg2TaFeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1320955. https://www.osti.gov/servlets/purl/1320955. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1320955,
title = {Materials Data on Mg2TaFeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2TaFeO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.73 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.71 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are four shorter (1.98 Å) and two longer (2.05 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OMg2Fe2 trigonal pyramids.},
doi = {10.17188/1320955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}