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Title: Materials Data on Cu8GeSe6 by Materials Project

Abstract

Cu8GeSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.44–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.77 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.78 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–3.30 Å. In the seventh Cu1+ site, Cu1+ is bondedmore » in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–3.25 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–3.23 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.40 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three Cu1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-1225860
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; Cu8GeSe6; Cu-Ge-Se
OSTI Identifier:
1665727
DOI:
https://doi.org/10.17188/1665727

Citation Formats

The Materials Project. Materials Data on Cu8GeSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665727.
The Materials Project. Materials Data on Cu8GeSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1665727
The Materials Project. 2020. "Materials Data on Cu8GeSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1665727. https://www.osti.gov/servlets/purl/1665727. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1665727,
title = {Materials Data on Cu8GeSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu8GeSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.44–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.77 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.78 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–3.30 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–3.25 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–3.23 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.40 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three Cu1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Ge4+ atom.},
doi = {10.17188/1665727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}