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Title: Materials Data on Zn4FeCu10(SnSe4)5 by Materials Project

Abstract

FeCu10Zn4(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Se bond lengths. There are five inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra.more » There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fourth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fifth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Sn–Se bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.65 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.« less

Publication Date:
Other Number(s):
mp-1216277
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; Zn4FeCu10(SnSe4)5; Cu-Fe-Se-Sn-Zn
OSTI Identifier:
1710022
DOI:
https://doi.org/10.17188/1710022

Citation Formats

The Materials Project. Materials Data on Zn4FeCu10(SnSe4)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710022.
The Materials Project. Materials Data on Zn4FeCu10(SnSe4)5 by Materials Project. United States. doi:https://doi.org/10.17188/1710022
The Materials Project. 2020. "Materials Data on Zn4FeCu10(SnSe4)5 by Materials Project". United States. doi:https://doi.org/10.17188/1710022. https://www.osti.gov/servlets/purl/1710022. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1710022,
title = {Materials Data on Zn4FeCu10(SnSe4)5 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCu10Zn4(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Se bond lengths. There are five inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fourth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fifth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Sn–Se bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.65 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.},
doi = {10.17188/1710022},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}