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Title: Materials Data on Yb2Fe14B by Materials Project

Abstract

Yb2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Yb–Fe bond distances ranging from 3.00–3.25 Å. In the second Yb site, Yb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Yb–Fe bond distances ranging from 3.02–3.35 Å. The Yb–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two Yb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded to four Yb and eight Fe atoms to form FeYb4Fe8 cuboctahedra that share corners with twelve FeYb4Fe8 cuboctahedra and faces with four equivalent FeYb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Yb, four Fe, and two equivalent B atoms. There are two shorter (2.46 Å) and two longermore » (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Yb and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.76 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Yb, seven Fe, and one B atom. The Fe–Fe bond length is 2.57 Å. The Fe–B bond length is 2.05 Å. In the sixth Fe site, Fe is bonded to three Yb and nine Fe atoms to form distorted FeYb3Fe9 cuboctahedra that share corners with eight FeYb4Fe8 cuboctahedra, an edgeedge with one FeYb3Fe9 cuboctahedra, and faces with four FeYb4Fe8 cuboctahedra. The Fe–Fe bond length is 2.38 Å. B is bonded in a 6-coordinate geometry to one Yb and six Fe atoms.« less

Publication Date:
Other Number(s):
mp-1196806
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; Yb2Fe14B; B-Fe-Yb
OSTI Identifier:
1664053
DOI:
https://doi.org/10.17188/1664053

Citation Formats

The Materials Project. Materials Data on Yb2Fe14B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664053.
The Materials Project. Materials Data on Yb2Fe14B by Materials Project. United States. doi:https://doi.org/10.17188/1664053
The Materials Project. 2020. "Materials Data on Yb2Fe14B by Materials Project". United States. doi:https://doi.org/10.17188/1664053. https://www.osti.gov/servlets/purl/1664053. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1664053,
title = {Materials Data on Yb2Fe14B by Materials Project},
author = {The Materials Project},
abstractNote = {Yb2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Yb–Fe bond distances ranging from 3.00–3.25 Å. In the second Yb site, Yb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Yb–Fe bond distances ranging from 3.02–3.35 Å. The Yb–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two Yb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded to four Yb and eight Fe atoms to form FeYb4Fe8 cuboctahedra that share corners with twelve FeYb4Fe8 cuboctahedra and faces with four equivalent FeYb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Yb, four Fe, and two equivalent B atoms. There are two shorter (2.46 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Yb and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.76 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Yb, seven Fe, and one B atom. The Fe–Fe bond length is 2.57 Å. The Fe–B bond length is 2.05 Å. In the sixth Fe site, Fe is bonded to three Yb and nine Fe atoms to form distorted FeYb3Fe9 cuboctahedra that share corners with eight FeYb4Fe8 cuboctahedra, an edgeedge with one FeYb3Fe9 cuboctahedra, and faces with four FeYb4Fe8 cuboctahedra. The Fe–Fe bond length is 2.38 Å. B is bonded in a 6-coordinate geometry to one Yb and six Fe atoms.},
doi = {10.17188/1664053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}