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Title: Materials Data on Ba2Ca3Tl2(WO3)4 by Materials Project

Abstract

Ba2Ca3Tl2(WO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.43 Å) and four longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.84 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 2.62 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.05 Å. In the second W3+ site, W3+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent WO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.05 Å) and four longer (2.06 Å) W–O bond lengths. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share cornersmore » with four equivalent TlO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tl–O bond distances ranging from 2.41–3.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent W3+ atoms. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent W3+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. 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 octahedral tilt angles are 10°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one W3+, and one Tl1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-248
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(WO3)4; Ba-Ca-O-Tl-W
OSTI Identifier:
1320194
DOI:
https://doi.org/10.17188/1320194

Citation Formats

The Materials Project. Materials Data on Ba2Ca3Tl2(WO3)4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1320194.
The Materials Project. Materials Data on Ba2Ca3Tl2(WO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1320194
The Materials Project. 2014. "Materials Data on Ba2Ca3Tl2(WO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1320194. https://www.osti.gov/servlets/purl/1320194. Pub date:Sat Feb 22 00:00:00 EST 2014
@article{osti_1320194,
title = {Materials Data on Ba2Ca3Tl2(WO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ca3Tl2(WO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.43 Å) and four longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.84 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 2.62 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.05 Å. In the second W3+ site, W3+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent WO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.05 Å) and four longer (2.06 Å) W–O bond lengths. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tl–O bond distances ranging from 2.41–3.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent W3+ atoms. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent W3+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. 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 octahedral tilt angles are 10°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one W3+, and one Tl1+ atom.},
doi = {10.17188/1320194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}