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Title: Materials Data on Ba2Tl2Zn3(WO3)4 by Materials Project

Abstract

Ba2Zn3Tl2(WO3)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 2.76–2.93 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing WO4 trigonal pyramids. All W–O bond lengths are 2.10 Å. In the second W3+ site, W3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 1.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.88 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.33 Å. Tl1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Tl–O bond distances ranging from 2.20–2.70 Å. There are four inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent W3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent W3+ and four Zn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OZn4W2 tetrahedra. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form OBaTl5 octahedra that share corners with four equivalent OBaTl5 octahedra, a cornercorner with one OBa4Tl square pyramid, edges with eight equivalent OBaTl5 octahedra, and edges with four equivalent OBa4Tl square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and one Tl1+ atom to form distorted OBa4Tl square pyramids that share a cornercorner with one OBaTl5 octahedra, corners with four equivalent OBa4Tl square pyramids, edges with four equivalent OBaTl5 octahedra, and edges with four equivalent OBa4Tl square pyramids. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mvc-144
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; Ba2Tl2Zn3(WO3)4; Ba-O-Tl-W-Zn
OSTI Identifier:
1319130
DOI:
https://doi.org/10.17188/1319130

Citation Formats

The Materials Project. Materials Data on Ba2Tl2Zn3(WO3)4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1319130.
The Materials Project. Materials Data on Ba2Tl2Zn3(WO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1319130
The Materials Project. 2017. "Materials Data on Ba2Tl2Zn3(WO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1319130. https://www.osti.gov/servlets/purl/1319130. Pub date:Sat Nov 25 00:00:00 EST 2017
@article{osti_1319130,
title = {Materials Data on Ba2Tl2Zn3(WO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Zn3Tl2(WO3)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 2.76–2.93 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing WO4 trigonal pyramids. All W–O bond lengths are 2.10 Å. In the second W3+ site, W3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 1.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.88 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.33 Å. Tl1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Tl–O bond distances ranging from 2.20–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent W3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent W3+ and four Zn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OZn4W2 tetrahedra. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form OBaTl5 octahedra that share corners with four equivalent OBaTl5 octahedra, a cornercorner with one OBa4Tl square pyramid, edges with eight equivalent OBaTl5 octahedra, and edges with four equivalent OBa4Tl square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and one Tl1+ atom to form distorted OBa4Tl square pyramids that share a cornercorner with one OBaTl5 octahedra, corners with four equivalent OBa4Tl square pyramids, edges with four equivalent OBaTl5 octahedra, and edges with four equivalent OBa4Tl square pyramids. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1319130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {11}
}