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Title: Materials Data on Sm6MnS10 by Materials Project

Abstract

Sm6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.25 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.17 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.19 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.17 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.45 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eightmore » S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.16 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.24 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.14 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.06 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.11 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.06 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the seventeenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.27 Å. In the eighteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.15 Å. In the nineteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.17 Å. In the twentieth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.10 Å. In the twenty-first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the twenty-second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.18 Å. In the twenty-third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.19 Å. In the twenty-fourth Sm3+ site, Sm3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.11 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.58–3.14 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.35 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.50–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twentieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-second S2- site, S2- is bonded to four Sm3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SSm4Mn square pyramids. In the twenty-third S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-fourth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the twenty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirtieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-first S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with three SSm4Mn square pyramids, edges with four SSm5 square pyramids, and a faceface with one SSm5 square pyramid. In the thirty-second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirty-fifth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fortieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1173568
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; Sm6MnS10; Mn-S-Sm
OSTI Identifier:
1681013
DOI:
https://doi.org/10.17188/1681013

Citation Formats

The Materials Project. Materials Data on Sm6MnS10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681013.
The Materials Project. Materials Data on Sm6MnS10 by Materials Project. United States. doi:https://doi.org/10.17188/1681013
The Materials Project. 2020. "Materials Data on Sm6MnS10 by Materials Project". United States. doi:https://doi.org/10.17188/1681013. https://www.osti.gov/servlets/purl/1681013. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681013,
title = {Materials Data on Sm6MnS10 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.25 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.17 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.19 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.17 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.45 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.16 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.24 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.14 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.06 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.11 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.06 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the seventeenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.27 Å. In the eighteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.15 Å. In the nineteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.17 Å. In the twentieth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.10 Å. In the twenty-first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the twenty-second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.18 Å. In the twenty-third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.19 Å. In the twenty-fourth Sm3+ site, Sm3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.11 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.58–3.14 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.35 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.50–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twentieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-second S2- site, S2- is bonded to four Sm3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SSm4Mn square pyramids. In the twenty-third S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-fourth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the twenty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirtieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-first S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with three SSm4Mn square pyramids, edges with four SSm5 square pyramids, and a faceface with one SSm5 square pyramid. In the thirty-second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirty-fifth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fortieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids.},
doi = {10.17188/1681013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}