U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1181152
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-Nd-O; Nd2Cr3O19; crystal structure
- OSTI Identifier:
- 1686614
- DOI:
- https://doi.org/10.17188/1686614
Citation Formats
Materials Data on Nd2Cr3O19 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1686614.
Materials Data on Nd2Cr3O19 by Materials Project. United States. doi:https://doi.org/10.17188/1686614
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 04:00:00 UTC 2019
@article{osti_1686614,
title = {Materials Data on Nd2Cr3O19 by 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}
}