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Title: Materials Data on Pr9Al5S21 by Materials Project

Abstract

Pr9Al5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.27 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.13 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.05 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.27 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.13 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bondedmore » in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.51 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.51 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al tetrahedra that share corners with three SPr3Al2 square pyramids and corners with two equivalent SPr3Al trigonal pyramids. In the second S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al tetrahedra that share corners with three SPr3Al2 square pyramids and a cornercorner with one SPr3Al trigonal pyramid. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SPr3Al2 square pyramids that share corners with three SPr3Al tetrahedra, a cornercorner with one SPr3Al trigonal pyramid, edges with two equivalent SPr3Al trigonal pyramids, and faces with two equivalent SPr3Al2 square pyramids. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SPr3Al2 square pyramids that share corners with three SPr3Al tetrahedra and faces with two equivalent SPr3Al2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al trigonal pyramids that share a cornercorner with one SPr3Al2 square pyramid, corners with three SPr3Al tetrahedra, edges with two equivalent SPr3Al2 square pyramids, and edges with two equivalent SPr3Al trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1220043
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; Pr9Al5S21; Al-Pr-S
OSTI Identifier:
1740493
DOI:
https://doi.org/10.17188/1740493

Citation Formats

The Materials Project. Materials Data on Pr9Al5S21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740493.
The Materials Project. Materials Data on Pr9Al5S21 by Materials Project. United States. doi:https://doi.org/10.17188/1740493
The Materials Project. 2020. "Materials Data on Pr9Al5S21 by Materials Project". United States. doi:https://doi.org/10.17188/1740493. https://www.osti.gov/servlets/purl/1740493. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740493,
title = {Materials Data on Pr9Al5S21 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr9Al5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.27 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.13 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.05 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.27 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.13 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.51 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.51 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al tetrahedra that share corners with three SPr3Al2 square pyramids and corners with two equivalent SPr3Al trigonal pyramids. In the second S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al tetrahedra that share corners with three SPr3Al2 square pyramids and a cornercorner with one SPr3Al trigonal pyramid. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SPr3Al2 square pyramids that share corners with three SPr3Al tetrahedra, a cornercorner with one SPr3Al trigonal pyramid, edges with two equivalent SPr3Al trigonal pyramids, and faces with two equivalent SPr3Al2 square pyramids. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SPr3Al2 square pyramids that share corners with three SPr3Al tetrahedra and faces with two equivalent SPr3Al2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al trigonal pyramids that share a cornercorner with one SPr3Al2 square pyramid, corners with three SPr3Al tetrahedra, edges with two equivalent SPr3Al2 square pyramids, and edges with two equivalent SPr3Al trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom.},
doi = {10.17188/1740493},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}