U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Yb2US3O2 by Materials Project
Abstract
UYb2O2S3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to five S2- and four equivalent O2- atoms. There are four shorter (2.95 Å) and one longer (3.14 Å) U–S bond lengths. All U–O bond lengths are 2.15 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with four equivalent YbS6 pentagonal pyramids, corners with four equivalent OYb2U2S2 tetrahedra, and edges with four equivalent YbS6 pentagonal pyramids. There are a spread of Yb–S bond distances ranging from 2.71–2.80 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Yb–S bond lengths are 2.86 Å. All Yb–O bond lengths are 2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+, one Yb3+, and four equivalent O2- atoms. All S–O bond lengths are 2.95 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the third S2- site, S2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215866
- 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; Yb2US3O2; O-S-U-Yb
- OSTI Identifier:
- 1732066
- DOI:
- https://doi.org/10.17188/1732066
Citation Formats
The Materials Project. Materials Data on Yb2US3O2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732066.
The Materials Project. Materials Data on Yb2US3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1732066
The Materials Project. 2020.
"Materials Data on Yb2US3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1732066. https://www.osti.gov/servlets/purl/1732066. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732066,
title = {Materials Data on Yb2US3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {UYb2O2S3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to five S2- and four equivalent O2- atoms. There are four shorter (2.95 Å) and one longer (3.14 Å) U–S bond lengths. All U–O bond lengths are 2.15 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with four equivalent YbS6 pentagonal pyramids, corners with four equivalent OYb2U2S2 tetrahedra, and edges with four equivalent YbS6 pentagonal pyramids. There are a spread of Yb–S bond distances ranging from 2.71–2.80 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Yb–S bond lengths are 2.86 Å. All Yb–O bond lengths are 2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+, one Yb3+, and four equivalent O2- atoms. All S–O bond lengths are 2.95 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Yb3+ atoms. O2- is bonded to two equivalent U4+, two equivalent Yb3+, and two equivalent S2- atoms to form distorted OYb2U2S2 tetrahedra that share corners with two equivalent YbS6 pentagonal pyramids, corners with two equivalent OYb2U2S2 tetrahedra, edges with two equivalent OYb2U2S2 tetrahedra, and faces with four equivalent OYb2U2S2 tetrahedra.},
doi = {10.17188/1732066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}