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Title: Materials Data on Pr6Ge3Se14 by Materials Project

Abstract

Pr6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.30 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.40 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the second Se2-more » site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom.« less

Publication Date:
Other Number(s):
mp-1219892
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; Pr6Ge3Se14; Ge-Pr-Se
OSTI Identifier:
1744824
DOI:
https://doi.org/10.17188/1744824

Citation Formats

The Materials Project. Materials Data on Pr6Ge3Se14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744824.
The Materials Project. Materials Data on Pr6Ge3Se14 by Materials Project. United States. doi:https://doi.org/10.17188/1744824
The Materials Project. 2020. "Materials Data on Pr6Ge3Se14 by Materials Project". United States. doi:https://doi.org/10.17188/1744824. https://www.osti.gov/servlets/purl/1744824. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744824,
title = {Materials Data on Pr6Ge3Se14 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.30 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.40 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom.},
doi = {10.17188/1744824},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}