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Title: Materials Data on Cu8SiSe6 by Materials Project

Abstract

Cu8SiSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first 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 2.37–3.05 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six equivalent CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the fourth 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 2.45–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two equivalent SiSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 trigonal pyramid. There are amore » spread of Cu–Se bond distances ranging from 2.43–2.73 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four equivalent CuSe4 trigonal pyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.28 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to five Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to eight Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-10428
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; Cu8SiSe6; Cu-Se-Si
OSTI Identifier:
1187113
DOI:
10.17188/1187113

Citation Formats

The Materials Project. Materials Data on Cu8SiSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187113.
The Materials Project. Materials Data on Cu8SiSe6 by Materials Project. United States. doi:10.17188/1187113.
The Materials Project. 2020. "Materials Data on Cu8SiSe6 by Materials Project". United States. doi:10.17188/1187113. https://www.osti.gov/servlets/purl/1187113. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1187113,
title = {Materials Data on Cu8SiSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu8SiSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first 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 2.37–3.05 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six equivalent CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the fourth 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 2.45–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two equivalent SiSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.43–2.73 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four equivalent CuSe4 trigonal pyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.28 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to five Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to eight Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Si4+ atom.},
doi = {10.17188/1187113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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