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Title: Materials Data on K3Nb by Materials Project

Abstract

K3Nb 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 Nb atoms to form distorted KK4Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with sixteen KK4Nb4 cuboctahedra, edges with four equivalent NbK12 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, and faces with six equivalent KK4Nb4 cuboctahedra. All K–K bond lengths are 4.05 Å. All K–Nb bond lengths are 4.05 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Nb atoms to form KK8Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with twenty KK4Nb4 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, faces with four equivalent KK8Nb4 cuboctahedra, and faces with six equivalent NbK12 cuboctahedra. All K–Nb bond lengths are 4.19 Å. Nb is bonded to twelve K atoms to form NbK12 cuboctahedra that share corners with four equivalent NbK12 cuboctahedra, corners with twenty-four KK4Nb4 cuboctahedra, edges with eight equivalent KK4Nb4 cuboctahedra, edges with eight equivalent NbK12 cuboctahedra, faces with four equivalent NbK12 cuboctahedra, and faces with six equivalent KK8Nb4 cuboctahedra.

Publication Date:
Other Number(s):
mp-1184897
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; K3Nb; K-Nb
OSTI Identifier:
1687672
DOI:
https://doi.org/10.17188/1687672

Citation Formats

The Materials Project. Materials Data on K3Nb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687672.
The Materials Project. Materials Data on K3Nb by Materials Project. United States. doi:https://doi.org/10.17188/1687672
The Materials Project. 2020. "Materials Data on K3Nb by Materials Project". United States. doi:https://doi.org/10.17188/1687672. https://www.osti.gov/servlets/purl/1687672. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1687672,
title = {Materials Data on K3Nb by Materials Project},
author = {The Materials Project},
abstractNote = {K3Nb 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 Nb atoms to form distorted KK4Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with sixteen KK4Nb4 cuboctahedra, edges with four equivalent NbK12 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, and faces with six equivalent KK4Nb4 cuboctahedra. All K–K bond lengths are 4.05 Å. All K–Nb bond lengths are 4.05 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Nb atoms to form KK8Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with twenty KK4Nb4 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, faces with four equivalent KK8Nb4 cuboctahedra, and faces with six equivalent NbK12 cuboctahedra. All K–Nb bond lengths are 4.19 Å. Nb is bonded to twelve K atoms to form NbK12 cuboctahedra that share corners with four equivalent NbK12 cuboctahedra, corners with twenty-four KK4Nb4 cuboctahedra, edges with eight equivalent KK4Nb4 cuboctahedra, edges with eight equivalent NbK12 cuboctahedra, faces with four equivalent NbK12 cuboctahedra, and faces with six equivalent KK8Nb4 cuboctahedra.},
doi = {10.17188/1687672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}