Materials Data on YNiO3 by Materials Project

doi:10.17188/1319115

Title: Materials Data on YNiO3 by Materials Project

Dataset
Other Related Research

Abstract

YNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There is two shorter (1.84 Å) and three longer (2.05 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ni3+ atom to form a mixture of edge and corner-sharing OY3Ni tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mvc-14342

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; YNiO3; Ni-O-Y

OSTI Identifier:: 1319115

DOI:: https://doi.org/10.17188/1319115

Citation Formats


                    The Materials Project. Materials Data on YNiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319115.

Copy to clipboard


                    The Materials Project. Materials Data on YNiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319115

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on YNiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319115.  https://www.osti.gov/servlets/purl/1319115. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1319115,

  title        = {Materials Data on YNiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There is two shorter (1.84 Å) and three longer (2.05 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ni3+ atom to form a mixture of edge and corner-sharing OY3Ni tetrahedra.},

  doi          = {10.17188/1319115},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1319115

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on YNiO3 by Materials Project

Dataset The Materials Project

YNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.63 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ni–O bond distances ranging from 1.93–1.99 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra.more »« less
Materials Data on YNiO3 by Materials Project

Dataset The Materials Project

YNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Y–O bond lengths are 2.66 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.88 Å. O2- ismore »« less
Materials Data on YNiO3 (SG:62) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on YNiO3 by Materials Project

Dataset The Materials Project

YNiO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent NiO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent NiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.43 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent NiO5 trigonal bipyramids, edges withmore »« less
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