U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225748
- 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; 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}
}