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Title: Materials Data on Zr3Sc4N8 by Materials Project

Abstract

Sc4Zr3N8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing ScN4 trigonal pyramids. There are three shorter (2.04 Å) and one longer (2.22 Å) Sc–N bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are three shorter (2.04 Å) and one longer (2.45 Å) Sc–N bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.72 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.33 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sc3+ atoms to form a mixture of edge and corner-sharing NSc5 trigonal bipyramids. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent Sc3+ and one Zr4+ atom. In the third N3-more » site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth N3- site, N3- is bonded to six Zr4+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1100799
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; Zr3Sc4N8; N-Sc-Zr
OSTI Identifier:
1705488
DOI:
https://doi.org/10.17188/1705488

Citation Formats

The Materials Project. Materials Data on Zr3Sc4N8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705488.
The Materials Project. Materials Data on Zr3Sc4N8 by Materials Project. United States. doi:https://doi.org/10.17188/1705488
The Materials Project. 2020. "Materials Data on Zr3Sc4N8 by Materials Project". United States. doi:https://doi.org/10.17188/1705488. https://www.osti.gov/servlets/purl/1705488. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1705488,
title = {Materials Data on Zr3Sc4N8 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc4Zr3N8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing ScN4 trigonal pyramids. There are three shorter (2.04 Å) and one longer (2.22 Å) Sc–N bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are three shorter (2.04 Å) and one longer (2.45 Å) Sc–N bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.72 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.33 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sc3+ atoms to form a mixture of edge and corner-sharing NSc5 trigonal bipyramids. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent Sc3+ and one Zr4+ atom. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth N3- site, N3- is bonded to six Zr4+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1705488},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}