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Title: Materials Data on Pr2SbO5F by Materials Project

Abstract

Pr2SbO5F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.53 Å. There are one shorter (2.46 Å) and one longer (2.72 Å) Pr–F bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.53 Å. There are one shorter (2.47 Å) and one longer (2.64 Å) Pr–F bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.78 Å. There are one shorter (2.47 Å) and one longer (2.74 Å) Pr–F bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.69 Å. There are one shorter (2.46 Å) and one longer (2.76 Å) Pr–F bond lengths.more » There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-554138
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; Pr2SbO5F; F-O-Pr-Sb
OSTI Identifier:
1267755
DOI:
https://doi.org/10.17188/1267755

Citation Formats

The Materials Project. Materials Data on Pr2SbO5F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267755.
The Materials Project. Materials Data on Pr2SbO5F by Materials Project. United States. doi:https://doi.org/10.17188/1267755
The Materials Project. 2020. "Materials Data on Pr2SbO5F by Materials Project". United States. doi:https://doi.org/10.17188/1267755. https://www.osti.gov/servlets/purl/1267755. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1267755,
title = {Materials Data on Pr2SbO5F by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2SbO5F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.53 Å. There are one shorter (2.46 Å) and one longer (2.72 Å) Pr–F bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.53 Å. There are one shorter (2.47 Å) and one longer (2.64 Å) Pr–F bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.78 Å. There are one shorter (2.47 Å) and one longer (2.74 Å) Pr–F bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.69 Å. There are one shorter (2.46 Å) and one longer (2.76 Å) Pr–F bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.},
doi = {10.17188/1267755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}