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Title: Materials Data on Er2US3O2 by Materials Project

Abstract

UEr2O2S3 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 2.97 Å. All U–O bond lengths are 2.26 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Er–S bond lengths are 2.95 Å. All Er–O bond lengths are 2.31 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 Er3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Er3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Er3+ atoms to form a mixturemore » of corner and edge-sharing OEr2U2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1225609
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; Er2US3O2; Er-O-S-U
OSTI Identifier:
1680599
DOI:
https://doi.org/10.17188/1680599

Citation Formats

The Materials Project. Materials Data on Er2US3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680599.
The Materials Project. Materials Data on Er2US3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1680599
The Materials Project. 2020. "Materials Data on Er2US3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1680599. https://www.osti.gov/servlets/purl/1680599. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680599,
title = {Materials Data on Er2US3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {UEr2O2S3 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 2.97 Å. All U–O bond lengths are 2.26 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Er–S bond lengths are 2.95 Å. All Er–O bond lengths are 2.31 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 Er3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Er3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Er3+ atoms to form a mixture of corner and edge-sharing OEr2U2 tetrahedra.},
doi = {10.17188/1680599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}