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Title: Materials Data on K3AuSe13 by Materials Project

Abstract

K3AuSe13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.78 Å. Au5+ is bonded in a square co-planar geometry to four Se+0.62- atoms. All Au–Se bond lengths are 2.53 Å. There are seven inequivalent Se+0.62- sites. In the first Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.41 Å. In the third Se+0.62- site, Se+0.62- is bonded in a distorted see-saw-like geometry to two K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.39 Å. In the fourth Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+0.62-more » atoms. The Se–Se bond length is 2.37 Å. In the fifth Se+0.62- site, Se+0.62- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.62- atom. In the sixth Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.38 Å. In the seventh Se+0.62- site, Se+0.62- is bonded in a 2-coordinate geometry to two equivalent Se+0.62- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28606
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; K3AuSe13; Au-K-Se
OSTI Identifier:
1202700
DOI:
https://doi.org/10.17188/1202700

Citation Formats

The Materials Project. Materials Data on K3AuSe13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202700.
The Materials Project. Materials Data on K3AuSe13 by Materials Project. United States. doi:https://doi.org/10.17188/1202700
The Materials Project. 2020. "Materials Data on K3AuSe13 by Materials Project". United States. doi:https://doi.org/10.17188/1202700. https://www.osti.gov/servlets/purl/1202700. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202700,
title = {Materials Data on K3AuSe13 by Materials Project},
author = {The Materials Project},
abstractNote = {K3AuSe13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.78 Å. Au5+ is bonded in a square co-planar geometry to four Se+0.62- atoms. All Au–Se bond lengths are 2.53 Å. There are seven inequivalent Se+0.62- sites. In the first Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.41 Å. In the third Se+0.62- site, Se+0.62- is bonded in a distorted see-saw-like geometry to two K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.39 Å. In the fourth Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se+0.62- site, Se+0.62- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.62- atom. In the sixth Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.38 Å. In the seventh Se+0.62- site, Se+0.62- is bonded in a 2-coordinate geometry to two equivalent Se+0.62- atoms.},
doi = {10.17188/1202700},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}