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Title: Materials Data on Zn4CdS5 by Materials Project

Abstract

CdZn4S5 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six ZnS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.52 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six ZnS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Cd–S bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.40 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Zn–Smore » bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six CdS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.38 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.39 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.41 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Zn–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the second S2- site, S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the seventh S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1215784
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; Zn4CdS5; Cd-S-Zn
OSTI Identifier:
1727102
DOI:
https://doi.org/10.17188/1727102

Citation Formats

The Materials Project. Materials Data on Zn4CdS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727102.
The Materials Project. Materials Data on Zn4CdS5 by Materials Project. United States. doi:https://doi.org/10.17188/1727102
The Materials Project. 2020. "Materials Data on Zn4CdS5 by Materials Project". United States. doi:https://doi.org/10.17188/1727102. https://www.osti.gov/servlets/purl/1727102. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1727102,
title = {Materials Data on Zn4CdS5 by Materials Project},
author = {The Materials Project},
abstractNote = {CdZn4S5 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six ZnS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.52 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six ZnS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Cd–S bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.40 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six CdS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.38 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.39 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.41 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Zn–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the second S2- site, S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the seventh S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.},
doi = {10.17188/1727102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}