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Title: Materials Data on Pr6Mn(SiS7)2 by Materials Project

Abstract

Pr6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.09 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. All Mn–S bond lengths are 2.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to threemore » equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219863
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; Pr6Mn(SiS7)2; Mn-Pr-S-Si
OSTI Identifier:
1731352
DOI:
https://doi.org/10.17188/1731352

Citation Formats

The Materials Project. Materials Data on Pr6Mn(SiS7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731352.
The Materials Project. Materials Data on Pr6Mn(SiS7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731352
The Materials Project. 2020. "Materials Data on Pr6Mn(SiS7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731352. https://www.osti.gov/servlets/purl/1731352. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731352,
title = {Materials Data on Pr6Mn(SiS7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.09 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. All Mn–S bond lengths are 2.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom.},
doi = {10.17188/1731352},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}