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Title: Materials Data on ScH12N3(OF2)3 by Materials Project

Abstract

(NH3OH)3ScF6 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of two (NH3OH)3ScF6 frameworks. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.04 Å) and three longer (2.05 Å) Sc–F bond lengths. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.46 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.63 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site,more » F1- is bonded in a bent 120 degrees geometry to one Sc3+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1194734
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; ScH12N3(OF2)3; F-H-N-O-Sc
OSTI Identifier:
1724887
DOI:
https://doi.org/10.17188/1724887

Citation Formats

The Materials Project. Materials Data on ScH12N3(OF2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724887.
The Materials Project. Materials Data on ScH12N3(OF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1724887
The Materials Project. 2019. "Materials Data on ScH12N3(OF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1724887. https://www.osti.gov/servlets/purl/1724887. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724887,
title = {Materials Data on ScH12N3(OF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH3OH)3ScF6 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of two (NH3OH)3ScF6 frameworks. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.04 Å) and three longer (2.05 Å) Sc–F bond lengths. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.46 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.63 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Sc3+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and one H1+ atom.},
doi = {10.17188/1724887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}