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Title: Materials Data on K3Ta by Materials Project

Abstract

K3Ta is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ta atoms to form distorted KK4Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with sixteen KK4Ta4 cuboctahedra, edges with four equivalent TaK12 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, and faces with six equivalent KK4Ta4 cuboctahedra. All K–K bond lengths are 4.00 Å. All K–Ta bond lengths are 4.00 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ta atoms to form KK8Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with twenty KK4Ta4 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, faces with four equivalent KK8Ta4 cuboctahedra, and faces with six equivalent TaK12 cuboctahedra. All K–Ta bond lengths are 4.11 Å. Ta is bonded to twelve K atoms to form TaK12 cuboctahedra that share corners with four equivalent TaK12 cuboctahedra, corners with twenty-four KK4Ta4 cuboctahedra, edges with eight equivalent KK4Ta4 cuboctahedra, edges with eight equivalent TaK12 cuboctahedra, faces with four equivalent TaK12 cuboctahedra, and faces with six equivalent KK8Ta4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1185075
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; K3Ta; K-Ta
OSTI Identifier:
1695097
DOI:
https://doi.org/10.17188/1695097

Citation Formats

The Materials Project. Materials Data on K3Ta by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695097.
The Materials Project. Materials Data on K3Ta by Materials Project. United States. doi:https://doi.org/10.17188/1695097
The Materials Project. 2020. "Materials Data on K3Ta by Materials Project". United States. doi:https://doi.org/10.17188/1695097. https://www.osti.gov/servlets/purl/1695097. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695097,
title = {Materials Data on K3Ta by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ta is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ta atoms to form distorted KK4Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with sixteen KK4Ta4 cuboctahedra, edges with four equivalent TaK12 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, and faces with six equivalent KK4Ta4 cuboctahedra. All K–K bond lengths are 4.00 Å. All K–Ta bond lengths are 4.00 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ta atoms to form KK8Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with twenty KK4Ta4 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, faces with four equivalent KK8Ta4 cuboctahedra, and faces with six equivalent TaK12 cuboctahedra. All K–Ta bond lengths are 4.11 Å. Ta is bonded to twelve K atoms to form TaK12 cuboctahedra that share corners with four equivalent TaK12 cuboctahedra, corners with twenty-four KK4Ta4 cuboctahedra, edges with eight equivalent KK4Ta4 cuboctahedra, edges with eight equivalent TaK12 cuboctahedra, faces with four equivalent TaK12 cuboctahedra, and faces with six equivalent KK8Ta4 cuboctahedra.},
doi = {10.17188/1695097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}