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

Title: Materials Data on KCuPdSe5 by Materials Project

Abstract

KPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.74 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.50 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.39 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one K1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.46 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent K1+, one Pd2+, one Cu1+, and one Se+0.80- atom.

Publication Date:
Other Number(s):
mp-11114
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; KCuPdSe5; Cu-K-Pd-Se
OSTI Identifier:
1187576
DOI:
10.17188/1187576

Citation Formats

The Materials Project. Materials Data on KCuPdSe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187576.
The Materials Project. Materials Data on KCuPdSe5 by Materials Project. United States. doi:10.17188/1187576.
The Materials Project. 2020. "Materials Data on KCuPdSe5 by Materials Project". United States. doi:10.17188/1187576. https://www.osti.gov/servlets/purl/1187576. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1187576,
title = {Materials Data on KCuPdSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {KPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.74 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.50 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.39 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one K1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.46 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent K1+, one Pd2+, one Cu1+, and one Se+0.80- atom.},
doi = {10.17188/1187576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: