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Title: Materials Data on YbH12(CN3)3 by Materials Project

Abstract

YbH12(CN3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.45 Å. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.45 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3-more » atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Publication Date:
Other Number(s):
mp-1195012
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; YbH12(CN3)3; C-H-N-Yb
OSTI Identifier:
1740577
DOI:
https://doi.org/10.17188/1740577

Citation Formats

The Materials Project. Materials Data on YbH12(CN3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740577.
The Materials Project. Materials Data on YbH12(CN3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1740577
The Materials Project. 2020. "Materials Data on YbH12(CN3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1740577. https://www.osti.gov/servlets/purl/1740577. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740577,
title = {Materials Data on YbH12(CN3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {YbH12(CN3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.45 Å. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.45 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1740577},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}