U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sc(NF2)3 by Materials Project
Abstract
(ScNF5)2(N2)2F2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one hydrofluoric acid molecule, and one ScNF5 cluster. In the ScNF5 cluster, Sc3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Sc–F bond distances ranging from 1.15–2.64 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.37 Å) and one longer (1.56 Å) N–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Sc3+ and one F1- atom. The F–F bond length is 1.75 Å. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one N1+ and one F1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1179554
- 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; Sc(NF2)3; F-N-Sc
- OSTI Identifier:
- 1686379
- DOI:
- https://doi.org/10.17188/1686379
Citation Formats
The Materials Project. Materials Data on Sc(NF2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1686379.
The Materials Project. Materials Data on Sc(NF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1686379
The Materials Project. 2020.
"Materials Data on Sc(NF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1686379. https://www.osti.gov/servlets/purl/1686379. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1686379,
title = {Materials Data on Sc(NF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(ScNF5)2(N2)2F2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one hydrofluoric acid molecule, and one ScNF5 cluster. In the ScNF5 cluster, Sc3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Sc–F bond distances ranging from 1.15–2.64 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.37 Å) and one longer (1.56 Å) N–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Sc3+ and one F1- atom. The F–F bond length is 1.75 Å. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one N1+ and one F1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom.},
doi = {10.17188/1686379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}