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Title: Materials Data on Ba2Ca3Tl2(FeO3)4 by Materials Project

Abstract

Ba2Ca3Tl2(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 2.83–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.59 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.68 Å) Fe–O bond lengths. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalentmore » TlO6 octahedra, a cornercorner with one FeO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tl–O bond distances ranging from 2.12–2.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Fe3+ atoms to form distorted OBa2Ca2Fe2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Fe2 octahedra, and faces with four equivalent OBa2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with fourteen OBa2Ca2Fe2 octahedra, edges with four OBa2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 5–43°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Tl1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-145
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; Ba2Ca3Tl2(FeO3)4; Ba-Ca-Fe-O-Tl
OSTI Identifier:
1319149
DOI:
https://doi.org/10.17188/1319149

Citation Formats

The Materials Project. Materials Data on Ba2Ca3Tl2(FeO3)4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1319149.
The Materials Project. Materials Data on Ba2Ca3Tl2(FeO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1319149
The Materials Project. 2014. "Materials Data on Ba2Ca3Tl2(FeO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1319149. https://www.osti.gov/servlets/purl/1319149. Pub date:Sat Feb 22 00:00:00 EST 2014
@article{osti_1319149,
title = {Materials Data on Ba2Ca3Tl2(FeO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ca3Tl2(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 2.83–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.59 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.68 Å) Fe–O bond lengths. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one FeO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tl–O bond distances ranging from 2.12–2.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Fe3+ atoms to form distorted OBa2Ca2Fe2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Fe2 octahedra, and faces with four equivalent OBa2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with fourteen OBa2Ca2Fe2 octahedra, edges with four OBa2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 5–43°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Tl1+ atom.},
doi = {10.17188/1319149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}