Materials Data on YAgO3 by Materials Project

doi:10.17188/1320583

Title: Materials Data on YAgO3 by Materials Project

Dataset
Other Related Research

Abstract

YAgO3 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.41 Å. Ag3+ is bonded to five O2- atoms to form corner-sharing AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six equivalent OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the third O2- site, O2- is bonded to threemore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mvc-3470

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; YAgO3; Ag-O-Y

OSTI Identifier:: 1320583

DOI:: https://doi.org/10.17188/1320583

Citation Formats


                    The Materials Project. Materials Data on YAgO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320583.

Copy to clipboard


                    The Materials Project. Materials Data on YAgO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320583

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on YAgO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320583.  https://www.osti.gov/servlets/purl/1320583. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1320583,

  title        = {Materials Data on YAgO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YAgO3 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.41 Å. Ag3+ is bonded to five O2- atoms to form corner-sharing AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six equivalent OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ag3+ atom to form distorted OY3Ag tetrahedra that share corners with ten OY3Ag tetrahedra, corners with four equivalent OYAg3 trigonal pyramids, edges with three equivalent OY3Ag tetrahedra, and an edgeedge with one OYAg3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ag3+ atom to form OY3Ag tetrahedra that share corners with ten OY3Ag tetrahedra, corners with two equivalent OYAg3 trigonal pyramids, edges with three equivalent OY3Ag tetrahedra, and edges with two equivalent OYAg3 trigonal pyramids.},

  doi          = {10.17188/1320583},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1320583

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on YAgO3 by Materials Project

Dataset The Materials Project

YAgO3 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 AgO6 octahedra. All Y–O bond lengths are 2.87 Å. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.03 Å. O2- ismore »« less
Materials Data on YAgO3 by Materials Project

Dataset The Materials Project

YAgO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.90 Å. Ag3+ is bonded to six O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ag–O bond distances ranging from 2.07–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Ag3+ atoms. Inmore »« less
Materials Data on YAgO3 by Materials Project

Dataset The Materials Project

AgYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one silver molecule and one YO3 framework. In the YO3 framework, Y3+ is bonded to six equivalent O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.21 Å. O2- is bonded in a linear geometry to two equivalent Y3+ 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
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.

Similar Records