skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sc7NCl12 by Materials Project

Abstract

Sc7NCl12 is Calaverite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Sc–N bond length is 2.23 Å. There are a spread of Sc–Cl bond distances ranging from 2.53–2.89 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.55 Å. N3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc+2.14+ atoms.

Publication Date:
Other Number(s):
mp-29579
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; Sc7NCl12; Cl-N-Sc
OSTI Identifier:
1204029
DOI:
10.17188/1204029

Citation Formats

The Materials Project. Materials Data on Sc7NCl12 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1204029.
The Materials Project. Materials Data on Sc7NCl12 by Materials Project. United States. doi:10.17188/1204029.
The Materials Project. 2017. "Materials Data on Sc7NCl12 by Materials Project". United States. doi:10.17188/1204029. https://www.osti.gov/servlets/purl/1204029. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1204029,
title = {Materials Data on Sc7NCl12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc7NCl12 is Calaverite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Sc–N bond length is 2.23 Å. There are a spread of Sc–Cl bond distances ranging from 2.53–2.89 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.55 Å. N3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc+2.14+ atoms.},
doi = {10.17188/1204029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

Dataset:

Save / Share: