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Title: Materials Data on Y2US3O2 by Materials Project

Abstract

UY2S3O2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 3.02 Å. All U–O bond lengths are 2.25 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.96 Å. All Y–O bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Y3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Y3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Y3+ atoms to form a mixturemore » of edge and corner-sharing OY2U2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1216075
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; Y2US3O2; O-S-U-Y
OSTI Identifier:
1743902
DOI:
https://doi.org/10.17188/1743902

Citation Formats

The Materials Project. Materials Data on Y2US3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743902.
The Materials Project. Materials Data on Y2US3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1743902
The Materials Project. 2020. "Materials Data on Y2US3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1743902. https://www.osti.gov/servlets/purl/1743902. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743902,
title = {Materials Data on Y2US3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {UY2S3O2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 3.02 Å. All U–O bond lengths are 2.25 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.96 Å. All Y–O bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Y3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Y3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra.},
doi = {10.17188/1743902},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}