Materials Data on NdO3 by Materials Project

doi:10.17188/1282380

Title: Materials Data on NdO3 by Materials Project

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Abstract

NdO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Nd and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O site, O is bonded in a trigonal planar geometry to two Nd and one O atom. In the fifth O site, O is bonded to three equivalent Nd and one O atom to form a mixture of distorted edge and corner-sharing ONd3O tetrahedra. Themore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-673673

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; NdO3; Nd-O

OSTI Identifier:: 1282380

DOI:: https://doi.org/10.17188/1282380

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                    The Materials Project. Materials Data on NdO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282380.

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                    The Materials Project. Materials Data on NdO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282380

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                    The Materials Project. 2020.  
"Materials Data on NdO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282380.  https://www.osti.gov/servlets/purl/1282380. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1282380,

  title        = {Materials Data on NdO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Nd and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O site, O is bonded in a trigonal planar geometry to two Nd and one O atom. In the fifth O site, O is bonded to three equivalent Nd and one O atom to form a mixture of distorted edge and corner-sharing ONd3O tetrahedra. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three equivalent Nd and one O atom.},

  doi          = {10.17188/1282380},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282380

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