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Title: Materials Data on NaSc3 by Materials Project

Abstract

NaSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Sc atoms to form NaSc12 cuboctahedra that share corners with four equivalent NaSc12 cuboctahedra, corners with eight equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen equivalent ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.36 Å) Na–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Na and eight Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with twelve equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.36 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Na and eight equivalent Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with four equivalent ScNa4Sc8 cuboctahedra, corners with eight equivalent NaSc12 cuboctahedra, edges with twenty-four ScNa4Sc8 cuboctahedra, faces with six equivalent NaSc12 cuboctahedra, andmore » faces with twelve ScNa4Sc8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1186180
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; NaSc3; Na-Sc
OSTI Identifier:
1663998
DOI:
https://doi.org/10.17188/1663998

Citation Formats

The Materials Project. Materials Data on NaSc3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663998.
The Materials Project. Materials Data on NaSc3 by Materials Project. United States. doi:https://doi.org/10.17188/1663998
The Materials Project. 2020. "Materials Data on NaSc3 by Materials Project". United States. doi:https://doi.org/10.17188/1663998. https://www.osti.gov/servlets/purl/1663998. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1663998,
title = {Materials Data on NaSc3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Sc atoms to form NaSc12 cuboctahedra that share corners with four equivalent NaSc12 cuboctahedra, corners with eight equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen equivalent ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.36 Å) Na–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Na and eight Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with twelve equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.36 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Na and eight equivalent Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with four equivalent ScNa4Sc8 cuboctahedra, corners with eight equivalent NaSc12 cuboctahedra, edges with twenty-four ScNa4Sc8 cuboctahedra, faces with six equivalent NaSc12 cuboctahedra, and faces with twelve ScNa4Sc8 cuboctahedra.},
doi = {10.17188/1663998},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}