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Title: Materials Data on K3Pr2(NO3)9 by Materials Project

Abstract

K3Pr2(NO3)9 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. Pr3+ is bonded to twelve O2- atoms to form distorted corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.60–2.78 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one N5+ atom. Inmore » the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Pr3+, and one N5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-649608
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; K3Pr2(NO3)9; K-N-O-Pr
OSTI Identifier:
1280903
DOI:
https://doi.org/10.17188/1280903

Citation Formats

The Materials Project. Materials Data on K3Pr2(NO3)9 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1280903.
The Materials Project. Materials Data on K3Pr2(NO3)9 by Materials Project. United States. doi:https://doi.org/10.17188/1280903
The Materials Project. 2014. "Materials Data on K3Pr2(NO3)9 by Materials Project". United States. doi:https://doi.org/10.17188/1280903. https://www.osti.gov/servlets/purl/1280903. Pub date:Mon Feb 24 00:00:00 EST 2014
@article{osti_1280903,
title = {Materials Data on K3Pr2(NO3)9 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Pr2(NO3)9 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. Pr3+ is bonded to twelve O2- atoms to form distorted corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.60–2.78 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Pr3+, and one N5+ atom.},
doi = {10.17188/1280903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}