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Title: Materials Data on BeZn3S4 by Materials Project

Abstract

BeZn3S4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Be2+ is bonded to four S2- atoms to form BeS4 tetrahedra that share corners with six equivalent BeS4 tetrahedra and corners with six ZnS4 tetrahedra. There are one shorter (2.10 Å) and three longer (2.25 Å) Be–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent BeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.34 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.34 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent BeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.35 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to formmore » corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Be2+ and one Zn2+ atom to form corner-sharing SBe3Zn tetrahedra. In the fourth S2- site, S2- is bonded to one Be2+ and three equivalent Zn2+ atoms to form corner-sharing SBeZn3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1227366
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; BeZn3S4; Be-S-Zn
OSTI Identifier:
1691416
DOI:
https://doi.org/10.17188/1691416

Citation Formats

The Materials Project. Materials Data on BeZn3S4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1691416.
The Materials Project. Materials Data on BeZn3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1691416
The Materials Project. 2019. "Materials Data on BeZn3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1691416. https://www.osti.gov/servlets/purl/1691416. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1691416,
title = {Materials Data on BeZn3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {BeZn3S4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Be2+ is bonded to four S2- atoms to form BeS4 tetrahedra that share corners with six equivalent BeS4 tetrahedra and corners with six ZnS4 tetrahedra. There are one shorter (2.10 Å) and three longer (2.25 Å) Be–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent BeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.34 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.34 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent BeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.35 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Be2+ and one Zn2+ atom to form corner-sharing SBe3Zn tetrahedra. In the fourth S2- site, S2- is bonded to one Be2+ and three equivalent Zn2+ atoms to form corner-sharing SBeZn3 tetrahedra.},
doi = {10.17188/1691416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}