DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sm4MnS7 by Materials Project

Abstract

Sm4MnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.63 Å) and three longer (2.65 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.17 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.54 Å) and three longer (2.76 Å) Mn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the second S2- site, S2- is bonded to four Sm3+ atoms to form corner-sharing SSm4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted SSm3Mn2 square pyramids that share corners with two equivalent SSm3Mn2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four equivalent SSm3Mn2 square pyramids, and faces with two equivalent SSm3Mn2 square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1209414
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; Sm4MnS7; Mn-S-Sm
OSTI Identifier:
1705829
DOI:
https://doi.org/10.17188/1705829

Citation Formats

The Materials Project. Materials Data on Sm4MnS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705829.
The Materials Project. Materials Data on Sm4MnS7 by Materials Project. United States. doi:https://doi.org/10.17188/1705829
The Materials Project. 2020. "Materials Data on Sm4MnS7 by Materials Project". United States. doi:https://doi.org/10.17188/1705829. https://www.osti.gov/servlets/purl/1705829. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705829,
title = {Materials Data on Sm4MnS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm4MnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.63 Å) and three longer (2.65 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.17 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.54 Å) and three longer (2.76 Å) Mn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the second S2- site, S2- is bonded to four Sm3+ atoms to form corner-sharing SSm4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted SSm3Mn2 square pyramids that share corners with two equivalent SSm3Mn2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four equivalent SSm3Mn2 square pyramids, and faces with two equivalent SSm3Mn2 square pyramids.},
doi = {10.17188/1705829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}