Materials Data on NdCrO5 by Materials Project

doi:10.17188/1746304

Title: Materials Data on NdCrO5 by Materials Project

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Abstract

NdCrO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.36–2.64 Å. In the second 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 2.39–2.57 Å. There are two 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 1.64–1.70 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to two Nd and one Cr atom. In the third O site, O is bonded in a distorted single-bond geometry to one Nd andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1203182

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; NdCrO5; Cr-Nd-O

OSTI Identifier:: 1746304

DOI:: https://doi.org/10.17188/1746304

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                    The Materials Project. Materials Data on NdCrO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746304.

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                    The Materials Project. Materials Data on NdCrO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746304

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                    The Materials Project. 2020.  
"Materials Data on NdCrO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746304.  https://www.osti.gov/servlets/purl/1746304. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1746304,

  title        = {Materials Data on NdCrO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdCrO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.36–2.64 Å. In the second 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 2.39–2.57 Å. There are two 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 1.64–1.70 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to two Nd and one Cr atom. In the third O site, O is bonded in a distorted single-bond geometry to one Nd and one Cr atom. In the fourth O site, O is bonded in a distorted 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 Nd and one Cr atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nd atoms. In the ninth O site, O is bonded in a 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.},

  doi          = {10.17188/1746304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746304

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