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

Title: Materials Data on LuTa3 by Materials Project

Abstract

LuTa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ta atoms to form LuTa12 cuboctahedra that share corners with six equivalent LuTa12 cuboctahedra, corners with twelve TaLu4Ta8 cuboctahedra, edges with eighteen TaLu4Ta8 cuboctahedra, faces with eight equivalent LuTa12 cuboctahedra, and faces with twelve TaLu4Ta8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.19 Å) Lu–Ta bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the second Ta site, Ta is bonded to four equivalent Lu and eight Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8more » cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the third Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1185523
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; LuTa3; Lu-Ta
OSTI Identifier:
1708217
DOI:
https://doi.org/10.17188/1708217

Citation Formats

The Materials Project. Materials Data on LuTa3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708217.
The Materials Project. Materials Data on LuTa3 by Materials Project. United States. doi:https://doi.org/10.17188/1708217
The Materials Project. 2019. "Materials Data on LuTa3 by Materials Project". United States. doi:https://doi.org/10.17188/1708217. https://www.osti.gov/servlets/purl/1708217. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1708217,
title = {Materials Data on LuTa3 by Materials Project},
author = {The Materials Project},
abstractNote = {LuTa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ta atoms to form LuTa12 cuboctahedra that share corners with six equivalent LuTa12 cuboctahedra, corners with twelve TaLu4Ta8 cuboctahedra, edges with eighteen TaLu4Ta8 cuboctahedra, faces with eight equivalent LuTa12 cuboctahedra, and faces with twelve TaLu4Ta8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.19 Å) Lu–Ta bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the second Ta site, Ta is bonded to four equivalent Lu and eight Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the third Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra.},
doi = {10.17188/1708217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}