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Title: Materials Data on K8NbAs5Pb by Materials Project

Abstract

K8NbPbAs5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.47–3.81 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share an edgeedge with one KAs4 tetrahedra and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.37–3.44 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.29–3.73 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.69 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to one Pb2+ and three As3- atoms. The K–Pb bond length is 3.62 Å. There are a spread of K–As bond distances ranging from 3.34–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to one Pb2+ andmore » four As3- atoms. The K–Pb bond length is 3.53 Å. There are a spread of K–As bond distances ranging from 3.29–3.78 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.40–3.87 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.26–3.62 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share an edgeedge with one KAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.49–2.58 Å. Pb2+ is bonded in a 5-coordinate geometry to two K1+ and three As3- atoms. There are a spread of Pb–As bond distances ranging from 2.76–2.90 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Nb5+, and one Pb2+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Nb5+, and one Pb2+ atom. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to seven K1+ and one Pb2+ atom.« less

Publication Date:
Other Number(s):
mp-567424
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; K8NbAs5Pb; As-K-Nb-Pb
OSTI Identifier:
1273865
DOI:
10.17188/1273865

Citation Formats

The Materials Project. Materials Data on K8NbAs5Pb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273865.
The Materials Project. Materials Data on K8NbAs5Pb by Materials Project. United States. doi:10.17188/1273865.
The Materials Project. 2020. "Materials Data on K8NbAs5Pb by Materials Project". United States. doi:10.17188/1273865. https://www.osti.gov/servlets/purl/1273865. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1273865,
title = {Materials Data on K8NbAs5Pb by Materials Project},
author = {The Materials Project},
abstractNote = {K8NbPbAs5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.47–3.81 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share an edgeedge with one KAs4 tetrahedra and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.37–3.44 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.29–3.73 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.69 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to one Pb2+ and three As3- atoms. The K–Pb bond length is 3.62 Å. There are a spread of K–As bond distances ranging from 3.34–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to one Pb2+ and four As3- atoms. The K–Pb bond length is 3.53 Å. There are a spread of K–As bond distances ranging from 3.29–3.78 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.40–3.87 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.26–3.62 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share an edgeedge with one KAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.49–2.58 Å. Pb2+ is bonded in a 5-coordinate geometry to two K1+ and three As3- atoms. There are a spread of Pb–As bond distances ranging from 2.76–2.90 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Nb5+, and one Pb2+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Nb5+, and one Pb2+ atom. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to seven K1+ and one Pb2+ atom.},
doi = {10.17188/1273865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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