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Title: Materials Data on Fe2Cu10Sb4S13 by Materials Project

Abstract

Cu10Fe2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.33 Å) Fe–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.31 Å) Cu–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.55 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and four equivalent Cu1+ atoms to form corner-sharing SFe2Cu4 octahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalentmore » Cu1+, and one Sb3+ atom to form distorted SFeCu2Sb tetrahedra that share a cornercorner with one SFe2Cu4 octahedra and corners with nine SFeCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SFe2Cu4 octahedra and corners with nine SFeCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°.« less

Authors:
Publication Date:
Other Number(s):
mp-1224745
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; Fe2Cu10Sb4S13; Cu-Fe-S-Sb
OSTI Identifier:
1708556
DOI:
https://doi.org/10.17188/1708556

Citation Formats

The Materials Project. Materials Data on Fe2Cu10Sb4S13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708556.
The Materials Project. Materials Data on Fe2Cu10Sb4S13 by Materials Project. United States. doi:https://doi.org/10.17188/1708556
The Materials Project. 2020. "Materials Data on Fe2Cu10Sb4S13 by Materials Project". United States. doi:https://doi.org/10.17188/1708556. https://www.osti.gov/servlets/purl/1708556. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708556,
title = {Materials Data on Fe2Cu10Sb4S13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu10Fe2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.33 Å) Fe–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.31 Å) Cu–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.55 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and four equivalent Cu1+ atoms to form corner-sharing SFe2Cu4 octahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Sb3+ atom to form distorted SFeCu2Sb tetrahedra that share a cornercorner with one SFe2Cu4 octahedra and corners with nine SFeCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SFe2Cu4 octahedra and corners with nine SFeCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°.},
doi = {10.17188/1708556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}