U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr2US5 by Materials Project
Abstract
UPr2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.67–2.88 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.94–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Pr3+ atoms to form distorted SPr2U2 trigonal pyramids that share corners with six SPr4U square pyramids, corners with two equivalent SPr4U trigonal bipyramids, corners with six equivalent SPr2U2 trigonal pyramids, edges with three SPr4U square pyramids, edges with two equivalent SPr4U trigonal bipyramids, and an edgeedge with one SPr2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Pr3+ atoms to form distorted SPr4U trigonal bipyramids that share corners with six SPr4U square pyramids, corners with four equivalent SPr4U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with six SPr4U square pyramids, and edges with four equivalent SPr2U2 trigonal pyramids. In the third S2- site, S2- is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196472
- 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; Pr2US5; Pr-S-U
- OSTI Identifier:
- 1695415
- DOI:
- https://doi.org/10.17188/1695415
Citation Formats
The Materials Project. Materials Data on Pr2US5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1695415.
The Materials Project. Materials Data on Pr2US5 by Materials Project. United States. doi:https://doi.org/10.17188/1695415
The Materials Project. 2020.
"Materials Data on Pr2US5 by Materials Project". United States. doi:https://doi.org/10.17188/1695415. https://www.osti.gov/servlets/purl/1695415. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695415,
title = {Materials Data on Pr2US5 by Materials Project},
author = {The Materials Project},
abstractNote = {UPr2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.67–2.88 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.94–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Pr3+ atoms to form distorted SPr2U2 trigonal pyramids that share corners with six SPr4U square pyramids, corners with two equivalent SPr4U trigonal bipyramids, corners with six equivalent SPr2U2 trigonal pyramids, edges with three SPr4U square pyramids, edges with two equivalent SPr4U trigonal bipyramids, and an edgeedge with one SPr2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Pr3+ atoms to form distorted SPr4U trigonal bipyramids that share corners with six SPr4U square pyramids, corners with four equivalent SPr4U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with six SPr4U square pyramids, and edges with four equivalent SPr2U2 trigonal pyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent Pr3+ atoms to form SPr4U square pyramids that share corners with four equivalent SPr4U square pyramids, corners with five equivalent SPr4U trigonal bipyramids, corners with eight equivalent SPr2U2 trigonal pyramids, edges with three SPr4U square pyramids, edges with two equivalent SPr4U trigonal bipyramids, edges with two equivalent SPr2U2 trigonal pyramids, and a faceface with one SPr4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Pr3+ atoms to form distorted SPr4U square pyramids that share corners with eight SPr4U square pyramids, a cornercorner with one SPr4U trigonal bipyramid, corners with four equivalent SPr2U2 trigonal pyramids, an edgeedge with one SPr4U square pyramid, edges with four equivalent SPr4U trigonal bipyramids, edges with four equivalent SPr2U2 trigonal pyramids, and a faceface with one SPr4U square pyramid.},
doi = {10.17188/1695415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}