skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pr6TlFe13 by Materials Project

Abstract

Pr6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.33 Å. Both Pr–Tl bond lengths are 3.40 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Tl bond length is 3.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. Inmore » the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Pr atoms.« less

Publication Date:
Other Number(s):
mp-1201794
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; Pr6TlFe13; Fe-Pr-Tl
OSTI Identifier:
1666812
DOI:
https://doi.org/10.17188/1666812

Citation Formats

The Materials Project. Materials Data on Pr6TlFe13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666812.
The Materials Project. Materials Data on Pr6TlFe13 by Materials Project. United States. doi:https://doi.org/10.17188/1666812
The Materials Project. 2020. "Materials Data on Pr6TlFe13 by Materials Project". United States. doi:https://doi.org/10.17188/1666812. https://www.osti.gov/servlets/purl/1666812. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1666812,
title = {Materials Data on Pr6TlFe13 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.33 Å. Both Pr–Tl bond lengths are 3.40 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Tl bond length is 3.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Pr atoms.},
doi = {10.17188/1666812},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}