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Title: Materials Data on Mn4CdS5 by Materials Project

Abstract

Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with five equivalent MnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–S bond distances ranging from 2.57–2.65 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent MnS6 octahedra, and edges with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.64 Å) and four longer (2.73 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Cd bond length is 2.73 Å. In the second S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cdmore » octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third S2- site, S2- is bonded to four equivalent Mn2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of S–Mn bond distances ranging from 2.57–2.65 Å. The S–Cd bond length is 2.73 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1221768
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; Mn4CdS5; Cd-Mn-S
OSTI Identifier:
1734307
DOI:
https://doi.org/10.17188/1734307

Citation Formats

The Materials Project. Materials Data on Mn4CdS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734307.
The Materials Project. Materials Data on Mn4CdS5 by Materials Project. United States. doi:https://doi.org/10.17188/1734307
The Materials Project. 2020. "Materials Data on Mn4CdS5 by Materials Project". United States. doi:https://doi.org/10.17188/1734307. https://www.osti.gov/servlets/purl/1734307. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1734307,
title = {Materials Data on Mn4CdS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with five equivalent MnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–S bond distances ranging from 2.57–2.65 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent MnS6 octahedra, and edges with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.64 Å) and four longer (2.73 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Cd bond length is 2.73 Å. In the second S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third S2- site, S2- is bonded to four equivalent Mn2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of S–Mn bond distances ranging from 2.57–2.65 Å. The S–Cd bond length is 2.73 Å.},
doi = {10.17188/1734307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}