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

Title: Materials Data on KSnAuSe3 by Materials Project

Abstract

KAuSnSe3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.60 Å) and four longer (3.69 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.74 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.75 Å) K–Se bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.76 Å) K–Se bond lengths. Au1+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Au–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Sn–Se bondmore » lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Au1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.« less

Publication Date:
Other Number(s):
mp-1223442
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; KSnAuSe3; Au-K-Se-Sn
OSTI Identifier:
1666991
DOI:
https://doi.org/10.17188/1666991

Citation Formats

The Materials Project. Materials Data on KSnAuSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666991.
The Materials Project. Materials Data on KSnAuSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1666991
The Materials Project. 2020. "Materials Data on KSnAuSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1666991. https://www.osti.gov/servlets/purl/1666991. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1666991,
title = {Materials Data on KSnAuSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {KAuSnSe3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.60 Å) and four longer (3.69 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.74 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.75 Å) K–Se bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.76 Å) K–Se bond lengths. Au1+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Au–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Au1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.},
doi = {10.17188/1666991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}