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Title: Materials Data on TlAgF3 by Materials Project

Abstract

AgTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.21 Å) and one longer (2.22 Å) Ag–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent AgF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.08–3.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-998152
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; TlAgF3; Ag-F-Tl
OSTI Identifier:
1317270
DOI:
https://doi.org/10.17188/1317270

Citation Formats

The Materials Project. Materials Data on TlAgF3 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1317270.
The Materials Project. Materials Data on TlAgF3 by Materials Project. United States. doi:https://doi.org/10.17188/1317270
The Materials Project. 2016. "Materials Data on TlAgF3 by Materials Project". United States. doi:https://doi.org/10.17188/1317270. https://www.osti.gov/servlets/purl/1317270. Pub date:Thu May 12 00:00:00 EDT 2016
@article{osti_1317270,
title = {Materials Data on TlAgF3 by Materials Project},
author = {The Materials Project},
abstractNote = {AgTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.21 Å) and one longer (2.22 Å) Ag–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent AgF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.08–3.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1317270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {5}
}