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Title: Materials Data on Ca(Er2B15)2 by Materials Project

Abstract

Ca(Er2B15)2 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.01 Å) and sixteen longer (3.02 Å) Ca–B bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.00 Å) and sixteen longer (3.01 Å) Er–B bond lengths. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. All Er–B bond lengths are 3.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.73 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths aremore » 1.74 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths are 1.74 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to four equivalent Ca and five B atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to two equivalent Ca, two equivalent Er, and five B atoms. There is one shorter (1.64 Å) and two longer (1.74 Å) B–B bond length. In the seventh B site, B is bonded in a 1-coordinate geometry to four Er and five B atoms. There is one shorter (1.63 Å) and two longer (1.74 Å) B–B bond length. In the eighth B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and two longer (1.74 Å) B–B bond length.« less

Authors:
Publication Date:
Other Number(s):
mp-1227415
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; Ca(Er2B15)2; B-Ca-Er
OSTI Identifier:
1732304
DOI:
https://doi.org/10.17188/1732304

Citation Formats

The Materials Project. Materials Data on Ca(Er2B15)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732304.
The Materials Project. Materials Data on Ca(Er2B15)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732304
The Materials Project. 2019. "Materials Data on Ca(Er2B15)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732304. https://www.osti.gov/servlets/purl/1732304. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1732304,
title = {Materials Data on Ca(Er2B15)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(Er2B15)2 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.01 Å) and sixteen longer (3.02 Å) Ca–B bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.00 Å) and sixteen longer (3.01 Å) Er–B bond lengths. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. All Er–B bond lengths are 3.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.73 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths are 1.74 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths are 1.74 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to four equivalent Ca and five B atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to two equivalent Ca, two equivalent Er, and five B atoms. There is one shorter (1.64 Å) and two longer (1.74 Å) B–B bond length. In the seventh B site, B is bonded in a 1-coordinate geometry to four Er and five B atoms. There is one shorter (1.63 Å) and two longer (1.74 Å) B–B bond length. In the eighth B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and two longer (1.74 Å) B–B bond length.},
doi = {10.17188/1732304},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}