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Title: Materials Data on Pr3CuSiSe7 by Materials Project

Abstract

Pr3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.28 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.

Publication Date:
Other Number(s):
mp-568801
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; Pr3CuSiSe7; Cu-Pr-Se-Si
OSTI Identifier:
1274702
DOI:
10.17188/1274702

Citation Formats

The Materials Project. Materials Data on Pr3CuSiSe7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274702.
The Materials Project. Materials Data on Pr3CuSiSe7 by Materials Project. United States. doi:10.17188/1274702.
The Materials Project. 2020. "Materials Data on Pr3CuSiSe7 by Materials Project". United States. doi:10.17188/1274702. https://www.osti.gov/servlets/purl/1274702. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1274702,
title = {Materials Data on Pr3CuSiSe7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.28 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.},
doi = {10.17188/1274702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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