Materials Data on NdO3 by Materials Project

doi:10.17188/1680920

Title: Materials Data on NdO3 by Materials Project

Dataset
Other Related Research

Abstract

NdO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NdO3 sheet oriented in the (2, 0, -1) direction. Nd is bonded to eight O atoms to form NdO8 hexagonal bipyramids that share corners with six ONd3O trigonal pyramids, edges with three equivalent NdO8 hexagonal bipyramids, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.58 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Nd and one O atom. The O–O bond length is 1.54 Å. In the third O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids,more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1173028

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:: 1680920

DOI:: https://doi.org/10.17188/1680920

Citation Formats


                    The Materials Project. Materials Data on NdO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680920.

Copy to clipboard


                    The Materials Project. Materials Data on NdO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680920

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on NdO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680920.  https://www.osti.gov/servlets/purl/1680920. Pub date:Fri Jan 11 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1680920,

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

  author       = {The Materials Project},

  abstractNote = {NdO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NdO3 sheet oriented in the (2, 0, -1) direction. Nd is bonded to eight O atoms to form NdO8 hexagonal bipyramids that share corners with six ONd3O trigonal pyramids, edges with three equivalent NdO8 hexagonal bipyramids, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.58 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Nd and one O atom. The O–O bond length is 1.54 Å. In the third O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid.},

  doi          = {10.17188/1680920},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1680920

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on NdO3 by Materials Project

Dataset The Materials Project

NdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Nd atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nd atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Nd and two equivalent O atoms. Both O–O bondmore »« less
Materials Data on NdO3 by Materials Project

Dataset The Materials Project

NdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.91 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Nd atoms to form ONd4 tetrahedra that share corners with six equivalent ONd4O2 octahedra, corners with ten equivalent ONd4O3 pentagonal bipyramids, corners with six equivalent ONd4 tetrahedra, an edgeedge with one ONd4O2 octahedra, edges with three equivalent ONd4O3 pentagonal bipyramids, and edges with three equivalent ONd4 tetrahedra. Themore »« less
Materials Data on NdO3 by Materials Project

Dataset The Materials Project

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-sharingmore »« less
Materials Data on NdO3 by Materials Project

Dataset The Materials Project

NdO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.41 Å) and six longer (2.51 Å) Nd–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Nd atoms.
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records