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Title: Materials Data on Pr5Si2Se3O17F by Materials Project

Abstract

Pr5Si2Se3O17F is Zircon-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr+3.40+ sites. In the first Pr+3.40+ site, Pr+3.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.70 Å. In the second Pr+3.40+ site, Pr+3.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.59 Å. In the third Pr+3.40+ site, Pr+3.40+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.86 Å. The Pr–F bond length is 2.40 Å. In the fourth Pr+3.40+ site, Pr+3.40+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.44–2.95 Å. The Pr–F bond length is 2.34 Å. In the fifth Pr+3.40+ site, Pr+3.40+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.36–2.78 Å. The Pr–F bond length is 2.49 Å. There are two inequivalent Si4+ sites. In themore » first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr+3.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr+3.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr+3.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr+3.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr+3.40+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr+3.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pr+3.40+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr+3.40+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr+3.40+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr+3.40+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr+3.40+ and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr+3.40+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr+3.40+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr+3.40+ and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr+3.40+ and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr+3.40+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr+3.40+ and one Se+3.33+ atom. F1- is bonded in a distorted trigonal planar geometry to three Pr+3.40+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194712
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pr5Si2Se3O17F; F-O-Pr-Se-Si
OSTI Identifier:
1672696
DOI:
https://doi.org/10.17188/1672696

Citation Formats

The Materials Project. Materials Data on Pr5Si2Se3O17F by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672696.
The Materials Project. Materials Data on Pr5Si2Se3O17F by Materials Project. United States. doi:https://doi.org/10.17188/1672696
The Materials Project. 2019. "Materials Data on Pr5Si2Se3O17F by Materials Project". United States. doi:https://doi.org/10.17188/1672696. https://www.osti.gov/servlets/purl/1672696. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672696,
title = {Materials Data on Pr5Si2Se3O17F by Materials Project},
author = {The Materials Project},
abstractNote = {Pr5Si2Se3O17F is Zircon-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr+3.40+ sites. In the first Pr+3.40+ site, Pr+3.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.70 Å. In the second Pr+3.40+ site, Pr+3.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.59 Å. In the third Pr+3.40+ site, Pr+3.40+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.86 Å. The Pr–F bond length is 2.40 Å. In the fourth Pr+3.40+ site, Pr+3.40+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.44–2.95 Å. The Pr–F bond length is 2.34 Å. In the fifth Pr+3.40+ site, Pr+3.40+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.36–2.78 Å. The Pr–F bond length is 2.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr+3.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr+3.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr+3.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr+3.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr+3.40+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr+3.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pr+3.40+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr+3.40+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr+3.40+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr+3.40+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr+3.40+ and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr+3.40+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr+3.40+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr+3.40+ and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr+3.40+ and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr+3.40+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr+3.40+ and one Se+3.33+ atom. F1- is bonded in a distorted trigonal planar geometry to three Pr+3.40+ atoms.},
doi = {10.17188/1672696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}