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Title: Materials Data on NaTlO2 by Materials Project

Abstract

NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Na–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tl3+ atoms to form ONa4Tl2 octahedra that share corners with six equivalent ONa4Tl2 octahedra and edges with twelve ONa2Tl4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1220857
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; NaTlO2; Na-O-Tl
OSTI Identifier:
1652695
DOI:
https://doi.org/10.17188/1652695

Citation Formats

The Materials Project. Materials Data on NaTlO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652695.
The Materials Project. Materials Data on NaTlO2 by Materials Project. United States. doi:https://doi.org/10.17188/1652695
The Materials Project. 2020. "Materials Data on NaTlO2 by Materials Project". United States. doi:https://doi.org/10.17188/1652695. https://www.osti.gov/servlets/purl/1652695. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1652695,
title = {Materials Data on NaTlO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Na–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tl3+ atoms to form ONa4Tl2 octahedra that share corners with six equivalent ONa4Tl2 octahedra and edges with twelve ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1652695},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}