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

Title: Materials Data on Sc3NF10 by Materials Project

Abstract

(Sc3F10)2N2 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional and consists of two ammonia molecules and one Sc3F10 framework. In the Sc3F10 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra and corners with four ScF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sc–F bond distances ranging from 2.03–2.21 Å. In the third Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging frommore » 2.03–2.19 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sc3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1209107
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; Sc3NF10; F-N-Sc
OSTI Identifier:
1732026
DOI:
https://doi.org/10.17188/1732026

Citation Formats

The Materials Project. Materials Data on Sc3NF10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732026.
The Materials Project. Materials Data on Sc3NF10 by Materials Project. United States. doi:https://doi.org/10.17188/1732026
The Materials Project. 2019. "Materials Data on Sc3NF10 by Materials Project". United States. doi:https://doi.org/10.17188/1732026. https://www.osti.gov/servlets/purl/1732026. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732026,
title = {Materials Data on Sc3NF10 by Materials Project},
author = {The Materials Project},
abstractNote = {(Sc3F10)2N2 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional and consists of two ammonia molecules and one Sc3F10 framework. In the Sc3F10 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra and corners with four ScF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sc–F bond distances ranging from 2.03–2.21 Å. In the third Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.03–2.19 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sc3+ atoms.},
doi = {10.17188/1732026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}