DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Y3AgO5 by Materials Project

Abstract

Y3AgO5 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.55 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.29 Å) and three longer (2.33 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.14 Å) and three longer (2.22 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.27 Å) and three longer (2.31more » Å) Ag–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form OY3Ag trigonal pyramids that share corners with three equivalent OY6 octahedra and corners with twelve OY3Ag tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with twelve OY3Ag tetrahedra and a faceface with one OY6 octahedra. In the third O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form corner-sharing OY3Ag trigonal pyramids. In the fourth O2- site, O2- is bonded to six Y3+ atoms to form a mixture of distorted face and corner-sharing OY6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the seventh O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with two equivalent OY6 octahedra, corners with ten OY3Ag tetrahedra, and corners with two OY3Ag trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. In the eighth O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form OY3Ag tetrahedra that share a cornercorner with one OY6 octahedra, corners with nine OY3Ag tetrahedra, and corners with three OY3Ag trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the ninth O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with nine OY3Ag tetrahedra, corners with three OY3Ag trigonal pyramids, and a faceface with one OY6 octahedra.« less

Publication Date:
Other Number(s):
mp-1094026
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y3AgO5; Ag-O-Y
OSTI Identifier:
1651852
DOI:
https://doi.org/10.17188/1651852

Citation Formats

The Materials Project. Materials Data on Y3AgO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651852.
The Materials Project. Materials Data on Y3AgO5 by Materials Project. United States. doi:https://doi.org/10.17188/1651852
The Materials Project. 2020. "Materials Data on Y3AgO5 by Materials Project". United States. doi:https://doi.org/10.17188/1651852. https://www.osti.gov/servlets/purl/1651852. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1651852,
title = {Materials Data on Y3AgO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3AgO5 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.55 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.29 Å) and three longer (2.33 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.14 Å) and three longer (2.22 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Ag–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form OY3Ag trigonal pyramids that share corners with three equivalent OY6 octahedra and corners with twelve OY3Ag tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with twelve OY3Ag tetrahedra and a faceface with one OY6 octahedra. In the third O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form corner-sharing OY3Ag trigonal pyramids. In the fourth O2- site, O2- is bonded to six Y3+ atoms to form a mixture of distorted face and corner-sharing OY6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the seventh O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with two equivalent OY6 octahedra, corners with ten OY3Ag tetrahedra, and corners with two OY3Ag trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. In the eighth O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form OY3Ag tetrahedra that share a cornercorner with one OY6 octahedra, corners with nine OY3Ag tetrahedra, and corners with three OY3Ag trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the ninth O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with nine OY3Ag tetrahedra, corners with three OY3Ag trigonal pyramids, and a faceface with one OY6 octahedra.},
doi = {10.17188/1651852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}