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Title: Materials Data on Na3TlO2 by Materials Project

Abstract

Na3TlO2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Na–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl1+ atom to form ONa5Tl octahedra that share corners with eight ONa5Tl octahedra and edges with two equivalent ONa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tl1+ atoms to form a mixture of corner and edge-sharing ONa4Tl2 octahedra. The corner-sharing octahedral tilt angles are 50°.

Publication Date:
Other Number(s):
mp-29454
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; Na3TlO2; Na-O-Tl
OSTI Identifier:
1203843
DOI:
https://doi.org/10.17188/1203843

Citation Formats

The Materials Project. Materials Data on Na3TlO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203843.
The Materials Project. Materials Data on Na3TlO2 by Materials Project. United States. doi:https://doi.org/10.17188/1203843
The Materials Project. 2020. "Materials Data on Na3TlO2 by Materials Project". United States. doi:https://doi.org/10.17188/1203843. https://www.osti.gov/servlets/purl/1203843. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1203843,
title = {Materials Data on Na3TlO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3TlO2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Na–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl1+ atom to form ONa5Tl octahedra that share corners with eight ONa5Tl octahedra and edges with two equivalent ONa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tl1+ atoms to form a mixture of corner and edge-sharing ONa4Tl2 octahedra. The corner-sharing octahedral tilt angles are 50°.},
doi = {10.17188/1203843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}