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Title: Materials Data on K2Th(CuS2)2 by Materials Project

Abstract

K2Th(CuS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.43 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ThS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.36 Å) and three longer (2.42 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Th4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Th4+, and three equivalent Cu1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555425
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; K2Th(CuS2)2; Cu-K-S-Th
OSTI Identifier:
1268798
DOI:
10.17188/1268798

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Th(CuS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268798.
Persson, Kristin, & Project, Materials. Materials Data on K2Th(CuS2)2 by Materials Project. United States. doi:10.17188/1268798.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2Th(CuS2)2 by Materials Project". United States. doi:10.17188/1268798. https://www.osti.gov/servlets/purl/1268798. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1268798,
title = {Materials Data on K2Th(CuS2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Th(CuS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.43 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ThS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.36 Å) and three longer (2.42 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Th4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Th4+, and three equivalent Cu1+ atoms.},
doi = {10.17188/1268798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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