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Title: Materials Data on Sr3Sc by Materials Project

Abstract

Sr3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with twelve equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra. There are four shorter (3.93 Å) and four longer (4.01 Å) Sr–Sr bond lengths. All Sr–Sc bond lengths are 4.01 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with four equivalent SrSr8Sc4 cuboctahedra, corners with eight equivalent ScSr12 cuboctahedra, edges with twenty-four SrSr8Sc4 cuboctahedra, faces with six equivalent ScSr12 cuboctahedra, and faces with twelve SrSr8Sc4 cuboctahedra. All Sr–Sc bond lengths are 3.93 Å. Sc is bonded to twelve Sr atoms to form ScSr12 cuboctahedra that share corners with four equivalent ScSr12 cuboctahedra, corners with eight equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen equivalent SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, andmore » faces with fourteen SrSr8Sc4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1187149
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; Sr3Sc; Sc-Sr
OSTI Identifier:
1746862
DOI:
https://doi.org/10.17188/1746862

Citation Formats

The Materials Project. Materials Data on Sr3Sc by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746862.
The Materials Project. Materials Data on Sr3Sc by Materials Project. United States. doi:https://doi.org/10.17188/1746862
The Materials Project. 2020. "Materials Data on Sr3Sc by Materials Project". United States. doi:https://doi.org/10.17188/1746862. https://www.osti.gov/servlets/purl/1746862. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746862,
title = {Materials Data on Sr3Sc by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with twelve equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra. There are four shorter (3.93 Å) and four longer (4.01 Å) Sr–Sr bond lengths. All Sr–Sc bond lengths are 4.01 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with four equivalent SrSr8Sc4 cuboctahedra, corners with eight equivalent ScSr12 cuboctahedra, edges with twenty-four SrSr8Sc4 cuboctahedra, faces with six equivalent ScSr12 cuboctahedra, and faces with twelve SrSr8Sc4 cuboctahedra. All Sr–Sc bond lengths are 3.93 Å. Sc is bonded to twelve Sr atoms to form ScSr12 cuboctahedra that share corners with four equivalent ScSr12 cuboctahedra, corners with eight equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen equivalent SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra.},
doi = {10.17188/1746862},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}