U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YUAs2 by Materials Project
Abstract
UYAs2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six As3- atoms to form UAs6 octahedra that share corners with six equivalent UAs6 octahedra, edges with four equivalent UAs6 octahedra, and edges with eight equivalent YAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (2.91 Å) U–As bond lengths. Y3+ is bonded to six As3- atoms to form YAs6 octahedra that share corners with six equivalent YAs6 octahedra, edges with four equivalent YAs6 octahedra, and edges with eight equivalent UAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (2.91 Å) Y–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent U3+ and four equivalent Y3+ atoms to form a mixture of edge and corner-sharing AsY4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to four equivalent U3+ and two equivalent Y3+ atoms to form AsY2U4 octahedra that share corners with six equivalent AsY2U4 octahedra and edges with twelve AsY4U2 octahedra. The corner-sharing octahedralmore »
- Publication Date:
- Other Number(s):
- mp-1215681
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-U-Y; YUAs2; crystal structure
- OSTI Identifier:
- 1706742
- DOI:
- https://doi.org/10.17188/1706742
Citation Formats
Materials Data on YUAs2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1706742.
Materials Data on YUAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1706742
2020.
"Materials Data on YUAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1706742. https://www.osti.gov/servlets/purl/1706742. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1706742,
title = {Materials Data on YUAs2 by Materials Project},
abstractNote = {UYAs2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six As3- atoms to form UAs6 octahedra that share corners with six equivalent UAs6 octahedra, edges with four equivalent UAs6 octahedra, and edges with eight equivalent YAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (2.91 Å) U–As bond lengths. Y3+ is bonded to six As3- atoms to form YAs6 octahedra that share corners with six equivalent YAs6 octahedra, edges with four equivalent YAs6 octahedra, and edges with eight equivalent UAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (2.91 Å) Y–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent U3+ and four equivalent Y3+ atoms to form a mixture of edge and corner-sharing AsY4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to four equivalent U3+ and two equivalent Y3+ atoms to form AsY2U4 octahedra that share corners with six equivalent AsY2U4 octahedra and edges with twelve AsY4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1706742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}