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Title: Materials Data on NaTlO2 by Materials Project

Abstract

NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.45 Å) and two longer (2.57 Å) Na–O bond lengths. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.17 Å) and four longer (2.45 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.45 Å) and one longer (2.57 Å) O–Na bond lengths. There are one shorter (2.17 Å) and twomore » longer (2.45 Å) O–Tl bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.« less

Authors:
Publication Date:
Other Number(s):
mp-36234
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; NaTlO2; Na-O-Tl
OSTI Identifier:
1207151
DOI:
https://doi.org/10.17188/1207151

Citation Formats

The Materials Project. Materials Data on NaTlO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207151.
The Materials Project. Materials Data on NaTlO2 by Materials Project. United States. doi:https://doi.org/10.17188/1207151
The Materials Project. 2020. "Materials Data on NaTlO2 by Materials Project". United States. doi:https://doi.org/10.17188/1207151. https://www.osti.gov/servlets/purl/1207151. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207151,
title = {Materials Data on NaTlO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.45 Å) and two longer (2.57 Å) Na–O bond lengths. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.17 Å) and four longer (2.45 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.45 Å) and one longer (2.57 Å) O–Na bond lengths. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.},
doi = {10.17188/1207151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}