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Title: Materials Data on Ba2TlNi2O7 by Materials Project

Abstract

Ba2Ni2TlO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2Ni2TlO7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.88 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.87 Å. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.60 Å) Tl–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+ and fourmore » equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-2990
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; Ba2TlNi2O7; Ba-Ni-O-Tl
OSTI Identifier:
1320357
DOI:
https://doi.org/10.17188/1320357

Citation Formats

The Materials Project. Materials Data on Ba2TlNi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320357.
The Materials Project. Materials Data on Ba2TlNi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1320357
The Materials Project. 2020. "Materials Data on Ba2TlNi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1320357. https://www.osti.gov/servlets/purl/1320357. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1320357,
title = {Materials Data on Ba2TlNi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ni2TlO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2Ni2TlO7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.88 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.87 Å. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.60 Å) Tl–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.},
doi = {10.17188/1320357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}