DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pr7(IO6)3 by Materials Project

Abstract

Pr7(O6I)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.14–2.45 Å. In the second Pr3+ site, Pr3+ is bonded to four O2- atoms to form corner-sharing PrO4 trigonal pyramids. There are a spread of Pr–O bond distances ranging from 2.25–2.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.73 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ andmore » one I5+ atom. The O–I bond length is 1.96 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. I5+ is bonded in a water-like geometry to two O2- atoms.« less

Publication Date:
Other Number(s):
mp-1210994
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; Pr7(IO6)3; I-O-Pr
OSTI Identifier:
1757758
DOI:
https://doi.org/10.17188/1757758

Citation Formats

The Materials Project. Materials Data on Pr7(IO6)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757758.
The Materials Project. Materials Data on Pr7(IO6)3 by Materials Project. United States. doi:https://doi.org/10.17188/1757758
The Materials Project. 2020. "Materials Data on Pr7(IO6)3 by Materials Project". United States. doi:https://doi.org/10.17188/1757758. https://www.osti.gov/servlets/purl/1757758. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757758,
title = {Materials Data on Pr7(IO6)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr7(O6I)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.14–2.45 Å. In the second Pr3+ site, Pr3+ is bonded to four O2- atoms to form corner-sharing PrO4 trigonal pyramids. There are a spread of Pr–O bond distances ranging from 2.25–2.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.73 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.96 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. I5+ is bonded in a water-like geometry to two O2- atoms.},
doi = {10.17188/1757758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}