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Title: Materials Data on K3Nd2(NO3)9 by Materials Project

Abstract

K3Nd2(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 2.83–3.21 Å. Nd3+ is bonded to twelve O2- atoms to form distorted corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.78 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 one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In themore » fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.« less

Publication Date:
Other Number(s):
mp-649470
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; K3Nd2(NO3)9; K-N-Nd-O
OSTI Identifier:
1280891
DOI:
10.17188/1280891

Citation Formats

The Materials Project. Materials Data on K3Nd2(NO3)9 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1280891.
The Materials Project. Materials Data on K3Nd2(NO3)9 by Materials Project. United States. doi:10.17188/1280891.
The Materials Project. 2014. "Materials Data on K3Nd2(NO3)9 by Materials Project". United States. doi:10.17188/1280891. https://www.osti.gov/servlets/purl/1280891. Pub date:Thu Feb 20 00:00:00 EST 2014
@article{osti_1280891,
title = {Materials Data on K3Nd2(NO3)9 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Nd2(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 2.83–3.21 Å. Nd3+ is bonded to twelve O2- atoms to form distorted corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.78 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 one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.},
doi = {10.17188/1280891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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