U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1094026
- 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; 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}
}