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

Title: Materials Data on KAuSe5 by Materials Project

Abstract

KAuSe5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.50 Å) and four longer (3.76 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.52 Å) and four longer (3.68 Å) K–Se bond lengths. Au3+ is bonded in a distorted linear geometry to two equivalent Se+0.80- atoms. Both Au–Se bond lengths are 2.46 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a distorted water-like geometry to two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+, one Au3+, and one Se+0.80- atom. The Se–Se bond length is 2.40 Å. In the third Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.80- atoms.

Publication Date:
Other Number(s):
mp-3257
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; KAuSe5; Au-K-Se
OSTI Identifier:
1206310
DOI:
https://doi.org/10.17188/1206310

Citation Formats

The Materials Project. Materials Data on KAuSe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206310.
The Materials Project. Materials Data on KAuSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1206310
The Materials Project. 2020. "Materials Data on KAuSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1206310. https://www.osti.gov/servlets/purl/1206310. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1206310,
title = {Materials Data on KAuSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {KAuSe5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.50 Å) and four longer (3.76 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.52 Å) and four longer (3.68 Å) K–Se bond lengths. Au3+ is bonded in a distorted linear geometry to two equivalent Se+0.80- atoms. Both Au–Se bond lengths are 2.46 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a distorted water-like geometry to two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+, one Au3+, and one Se+0.80- atom. The Se–Se bond length is 2.40 Å. In the third Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.80- atoms.},
doi = {10.17188/1206310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}