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Title: Materials Data on Li2Pr(NO3)5 by Materials Project

Abstract

Li2Pr(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.71 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.68 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.61–2.76 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+more » site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Pr3+, and one N5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom.« less

Publication Date:
Other Number(s):
mp-555979
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; Li2Pr(NO3)5; Li-N-O-Pr
OSTI Identifier:
1269095
DOI:
10.17188/1269095

Citation Formats

The Materials Project. Materials Data on Li2Pr(NO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269095.
The Materials Project. Materials Data on Li2Pr(NO3)5 by Materials Project. United States. doi:10.17188/1269095.
The Materials Project. 2020. "Materials Data on Li2Pr(NO3)5 by Materials Project". United States. doi:10.17188/1269095. https://www.osti.gov/servlets/purl/1269095. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269095,
title = {Materials Data on Li2Pr(NO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Pr(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.71 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.68 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.61–2.76 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Pr3+, and one N5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom.},
doi = {10.17188/1269095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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