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Title: Materials Data on Er6Mg(GeS7)2 by Materials Project

Abstract

MgEr6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.55 Å) and three longer (2.59 Å) Mg–S bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.03 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.69–3.01 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Er3+ atoms. In the second S2- site, S2- is bonded to onemore » Mg2+ and three Er3+ atoms to form distorted SEr3Mg trigonal pyramids that share corners with three SEr3Ge tetrahedra and edges with two equivalent SEr3Mg trigonal pyramids. In the third S2- site, S2- is bonded to three equivalent Er3+ and one Ge4+ atom to form corner-sharing SEr3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and one Ge4+ atom to form corner-sharing SEr3Ge tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-1225748
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; Er6Mg(GeS7)2; Er-Ge-Mg-S
OSTI Identifier:
1722305
DOI:
https://doi.org/10.17188/1722305

Citation Formats

The Materials Project. Materials Data on Er6Mg(GeS7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722305.
The Materials Project. Materials Data on Er6Mg(GeS7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722305
The Materials Project. 2020. "Materials Data on Er6Mg(GeS7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722305. https://www.osti.gov/servlets/purl/1722305. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722305,
title = {Materials Data on Er6Mg(GeS7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgEr6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.55 Å) and three longer (2.59 Å) Mg–S bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.03 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.69–3.01 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Er3+ atoms. In the second S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SEr3Mg trigonal pyramids that share corners with three SEr3Ge tetrahedra and edges with two equivalent SEr3Mg trigonal pyramids. In the third S2- site, S2- is bonded to three equivalent Er3+ and one Ge4+ atom to form corner-sharing SEr3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and one Ge4+ atom to form corner-sharing SEr3Ge tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom.},
doi = {10.17188/1722305},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}