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Title: Materials Data on ScH3NCl3 by Materials Project

Abstract

ScNH3Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ScNH3Cl3 ribbon oriented in the (1, 1, -1) direction. 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 2.28 Å. There are a spread of Sc–Cl bond distances ranging from 2.39–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.28 Å. There are a spread of Sc–Cl bond distances ranging from 2.39–2.59 Å. There are two 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. There are six 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+ ismore » 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. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Sc3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sc3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. 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 an L-shaped geometry to two equivalent Sc3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-24741
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; ScH3NCl3; Cl-H-N-Sc
OSTI Identifier:
1200217
DOI:
https://doi.org/10.17188/1200217

Citation Formats

The Materials Project. Materials Data on ScH3NCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200217.
The Materials Project. Materials Data on ScH3NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1200217
The Materials Project. 2020. "Materials Data on ScH3NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1200217. https://www.osti.gov/servlets/purl/1200217. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1200217,
title = {Materials Data on ScH3NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScNH3Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ScNH3Cl3 ribbon oriented in the (1, 1, -1) direction. 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 2.28 Å. There are a spread of Sc–Cl bond distances ranging from 2.39–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.28 Å. There are a spread of Sc–Cl bond distances ranging from 2.39–2.59 Å. There are two 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. There are six 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. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Sc3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sc3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. 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 an L-shaped geometry to two equivalent Sc3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms.},
doi = {10.17188/1200217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}