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Title: Materials Data on Er2B6Ru by Materials Project

Abstract

Er2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.71–2.80 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and threemore » B2- atoms. There is one shorter (1.73 Å) and one longer (1.85 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. The B–B bond length is 2.09 Å.« less

Publication Date:
Other Number(s):
mp-1198465
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; Er2B6Ru; B-Er-Ru
OSTI Identifier:
1685513
DOI:
https://doi.org/10.17188/1685513

Citation Formats

The Materials Project. Materials Data on Er2B6Ru by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685513.
The Materials Project. Materials Data on Er2B6Ru by Materials Project. United States. doi:https://doi.org/10.17188/1685513
The Materials Project. 2020. "Materials Data on Er2B6Ru by Materials Project". United States. doi:https://doi.org/10.17188/1685513. https://www.osti.gov/servlets/purl/1685513. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1685513,
title = {Materials Data on Er2B6Ru by Materials Project},
author = {The Materials Project},
abstractNote = {Er2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.71–2.80 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.85 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. The B–B bond length is 2.09 Å.},
doi = {10.17188/1685513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}