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Title: Materials Data on Ho(CuS)3 by Materials Project

Abstract

Ho(CuS)3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ho(CuS)3 sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with nine CuS4 tetrahedra, edges with six equivalent HoS6 octahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.72 Å) and three longer (2.84 Å) Ho–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are three shorter (2.34 Å) and one longer (2.48 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with threemore » equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.27 Å) and three longer (2.43 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ho3+ and four equivalent Cu1+ atoms to form distorted SHo3Cu4 pentagonal bipyramids that share corners with three equivalent SHo3Cu3 octahedra, edges with three equivalent SHo3Cu3 octahedra, and edges with nine equivalent SHo3Cu4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to three equivalent Ho3+ and three equivalent Cu1+ atoms to form distorted SHo3Cu3 octahedra that share corners with three equivalent SHo3Cu4 pentagonal bipyramids, corners with three equivalent SCu4 trigonal pyramids, edges with six equivalent SHo3Cu3 octahedra, and edges with three equivalent SHo3Cu4 pentagonal bipyramids. In the third S2- site, S2- is bonded to four Cu1+ atoms to form SCu4 trigonal pyramids that share corners with three equivalent SHo3Cu3 octahedra and corners with six equivalent SCu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 68°.« less

Authors:
Publication Date:
Other Number(s):
mp-1224675
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; Ho(CuS)3; Cu-Ho-S
OSTI Identifier:
1678530
DOI:
https://doi.org/10.17188/1678530

Citation Formats

The Materials Project. Materials Data on Ho(CuS)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678530.
The Materials Project. Materials Data on Ho(CuS)3 by Materials Project. United States. doi:https://doi.org/10.17188/1678530
The Materials Project. 2020. "Materials Data on Ho(CuS)3 by Materials Project". United States. doi:https://doi.org/10.17188/1678530. https://www.osti.gov/servlets/purl/1678530. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1678530,
title = {Materials Data on Ho(CuS)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho(CuS)3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ho(CuS)3 sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with nine CuS4 tetrahedra, edges with six equivalent HoS6 octahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.72 Å) and three longer (2.84 Å) Ho–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are three shorter (2.34 Å) and one longer (2.48 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.27 Å) and three longer (2.43 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ho3+ and four equivalent Cu1+ atoms to form distorted SHo3Cu4 pentagonal bipyramids that share corners with three equivalent SHo3Cu3 octahedra, edges with three equivalent SHo3Cu3 octahedra, and edges with nine equivalent SHo3Cu4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to three equivalent Ho3+ and three equivalent Cu1+ atoms to form distorted SHo3Cu3 octahedra that share corners with three equivalent SHo3Cu4 pentagonal bipyramids, corners with three equivalent SCu4 trigonal pyramids, edges with six equivalent SHo3Cu3 octahedra, and edges with three equivalent SHo3Cu4 pentagonal bipyramids. In the third S2- site, S2- is bonded to four Cu1+ atoms to form SCu4 trigonal pyramids that share corners with three equivalent SHo3Cu3 octahedra and corners with six equivalent SCu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 68°.},
doi = {10.17188/1678530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}