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Title: Materials Data on Mn4CdS5 by Materials Project

Abstract

Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.57 Å) and three longer (2.59 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–S bond lengths are 2.60 Å. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent MnS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–S bond lengths are 2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of edge andmore » corner-sharing SMn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-1221706
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; Mn4CdS5; Cd-Mn-S
OSTI Identifier:
1680610
DOI:
https://doi.org/10.17188/1680610

Citation Formats

The Materials Project. Materials Data on Mn4CdS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680610.
The Materials Project. Materials Data on Mn4CdS5 by Materials Project. United States. doi:https://doi.org/10.17188/1680610
The Materials Project. 2020. "Materials Data on Mn4CdS5 by Materials Project". United States. doi:https://doi.org/10.17188/1680610. https://www.osti.gov/servlets/purl/1680610. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680610,
title = {Materials Data on Mn4CdS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.57 Å) and three longer (2.59 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–S bond lengths are 2.60 Å. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent MnS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–S bond lengths are 2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1680610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}