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Title: Materials Data on KNpCuS3 by Materials Project

Abstract

KNpCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.58 Å. Np4+ is bonded to six S2- atoms to form NpS6 octahedra that share corners with two equivalent NpS6 octahedra, edges with two equivalent NpS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.69 Å) and four longer (2.70 Å) Np–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent NpS6 octahedra. There are two shorter (2.30 Å) and two longer (2.39 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Np4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Np4+, and two equivalent Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-867312
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; KNpCuS3; Cu-K-Np-S
OSTI Identifier:
1311981
DOI:
https://doi.org/10.17188/1311981

Citation Formats

The Materials Project. Materials Data on KNpCuS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311981.
The Materials Project. Materials Data on KNpCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311981
The Materials Project. 2020. "Materials Data on KNpCuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311981. https://www.osti.gov/servlets/purl/1311981. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1311981,
title = {Materials Data on KNpCuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {KNpCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.58 Å. Np4+ is bonded to six S2- atoms to form NpS6 octahedra that share corners with two equivalent NpS6 octahedra, edges with two equivalent NpS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.69 Å) and four longer (2.70 Å) Np–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent NpS6 octahedra. There are two shorter (2.30 Å) and two longer (2.39 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Np4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Np4+, and two equivalent Cu1+ atoms.},
doi = {10.17188/1311981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}