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Title: Materials Data on Ba2Mg3Tl2(FeO3)4 by Materials Project

Abstract

Ba2Mg3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.61 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.42 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.95 Å. Tl1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. There are four inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Mg2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-28
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; Ba2Mg3Tl2(FeO3)4; Ba-Fe-Mg-O-Tl
OSTI Identifier:
1320283
DOI:
https://doi.org/10.17188/1320283

Citation Formats

The Materials Project. Materials Data on Ba2Mg3Tl2(FeO3)4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1320283.
The Materials Project. Materials Data on Ba2Mg3Tl2(FeO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1320283
The Materials Project. 2017. "Materials Data on Ba2Mg3Tl2(FeO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1320283. https://www.osti.gov/servlets/purl/1320283. Pub date:Mon Nov 27 00:00:00 EST 2017
@article{osti_1320283,
title = {Materials Data on Ba2Mg3Tl2(FeO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Mg3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.61 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.42 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.95 Å. Tl1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Mg2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom.},
doi = {10.17188/1320283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {11}
}