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Title: Materials Data on CsY3O5 by Materials Project

Abstract

CsY3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.42 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–O bond distances ranging from 2.18–2.63 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–O bond distances ranging from 2.20–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Y3+ atoms to form edge-sharing OY6 octahedra. In the second O2- site, O2- is bonded inmore » a 3-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Y3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-771163
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; CsY3O5; Cs-O-Y
OSTI Identifier:
1300332
DOI:
https://doi.org/10.17188/1300332

Citation Formats

The Materials Project. Materials Data on CsY3O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300332.
The Materials Project. Materials Data on CsY3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1300332
The Materials Project. 2020. "Materials Data on CsY3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1300332. https://www.osti.gov/servlets/purl/1300332. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300332,
title = {Materials Data on CsY3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsY3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.42 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–O bond distances ranging from 2.18–2.63 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–O bond distances ranging from 2.20–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Y3+ atoms to form edge-sharing OY6 octahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Y3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms.},
doi = {10.17188/1300332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}