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Title: Materials Data on Nd2Cr3O19 by Materials Project

Abstract

Nd2Cr3O17O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one Nd2Cr3O17 framework. In the Nd2Cr3O17 framework, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.82 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.61 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalentmore » Nd and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to one Nd and one Cr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one Cr atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Nd and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cr atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cr atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.29 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Nd atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.« less

Publication Date:
Other Number(s):
mp-1181152
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; Nd2Cr3O19; Cr-Nd-O
OSTI Identifier:
1686614
DOI:
https://doi.org/10.17188/1686614

Citation Formats

The Materials Project. Materials Data on Nd2Cr3O19 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686614.
The Materials Project. Materials Data on Nd2Cr3O19 by Materials Project. United States. doi:https://doi.org/10.17188/1686614
The Materials Project. 2019. "Materials Data on Nd2Cr3O19 by Materials Project". United States. doi:https://doi.org/10.17188/1686614. https://www.osti.gov/servlets/purl/1686614. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686614,
title = {Materials Data on Nd2Cr3O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Cr3O17O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one Nd2Cr3O17 framework. In the Nd2Cr3O17 framework, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.82 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.61 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to one Nd and one Cr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one Cr atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Nd and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cr atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cr atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.29 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Nd atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.},
doi = {10.17188/1686614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}