Materials Data on ScH6N2Cl3 by Materials Project
Abstract
ScN2H6Cl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Cl3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.27 Å. There are a spread of Sc–Cl bond distances ranging from 2.43–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to three N3- and three Cl1- atoms to form edge-sharing ScN3Cl3 octahedra. There are one shorter (2.29 Å) and two longer (2.30 Å) Sc–N bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.38–2.55 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. Inmore »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1262759
- Report Number(s):
- mp-505794
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; ScH6N2Cl3; Cl-H-N-Sc
Citation Formats
The Materials Project. Materials Data on ScH6N2Cl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262759.
The Materials Project. Materials Data on ScH6N2Cl3 by Materials Project. United States. https://doi.org/10.17188/1262759
The Materials Project. 2020.
"Materials Data on ScH6N2Cl3 by Materials Project". United States. https://doi.org/10.17188/1262759. https://www.osti.gov/servlets/purl/1262759.
@article{osti_1262759,
title = {Materials Data on ScH6N2Cl3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScN2H6Cl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Cl3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.27 Å. There are a spread of Sc–Cl bond distances ranging from 2.43–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to three N3- and three Cl1- atoms to form edge-sharing ScN3Cl3 octahedra. There are one shorter (2.29 Å) and two longer (2.30 Å) Sc–N bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.38–2.55 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom.},
doi = {10.17188/1262759},
url = {https://www.osti.gov/biblio/1262759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}