U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrThUS5 by Materials Project
Abstract
UThPrS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ 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 2.68–2.91 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.86–3.01 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Pr3+ atoms to form distorted SPr2U2 trigonal pyramids that share corners with six SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with two equivalent SPr2Th2U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SPr2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SPr2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1219855
- 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; PrThUS5; Pr-S-Th-U
- OSTI Identifier:
- 1752750
- DOI:
- https://doi.org/10.17188/1752750
Citation Formats
The Materials Project. Materials Data on PrThUS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1752750.
The Materials Project. Materials Data on PrThUS5 by Materials Project. United States. doi:https://doi.org/10.17188/1752750
The Materials Project. 2020.
"Materials Data on PrThUS5 by Materials Project". United States. doi:https://doi.org/10.17188/1752750. https://www.osti.gov/servlets/purl/1752750. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752750,
title = {Materials Data on PrThUS5 by Materials Project},
author = {The Materials Project},
abstractNote = {UThPrS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ 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 2.68–2.91 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.86–3.01 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Pr3+ atoms to form distorted SPr2U2 trigonal pyramids that share corners with six SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with two equivalent SPr2Th2U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SPr2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SPr2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with two equivalent SPr2Th2U trigonal bipyramids, corners with two equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, edges with two equivalent SPr2Th2U trigonal bipyramids, and an edgeedge with one SPr2U2 trigonal pyramid. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form distorted SPr2Th2U square pyramids that share corners with eight SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, a cornercorner with one SPr2Th2U trigonal bipyramid, corners with two equivalent SPr2U2 trigonal pyramids, an edgeedge with one SPr2Th2U square pyramid, edges with two equivalent STh2U2 tetrahedra, edges with four equivalent SPr2Th2U trigonal bipyramids, edges with two equivalent SPr2U2 trigonal pyramids, and a faceface with one SPr2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form distorted SPr2Th2U trigonal bipyramids that share corners with six SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with four equivalent SPr2Th2U trigonal bipyramids, corners with two equivalent SPr2U2 trigonal pyramids, edges with six SPr2Th2U square pyramids, edges with two equivalent STh2U2 tetrahedra, and edges with two equivalent SPr2U2 trigonal pyramids. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form SPr2Th2U square pyramids that share corners with four equivalent SPr2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with five equivalent SPr2Th2U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, edges with two equivalent SPr2Th2U trigonal bipyramids, an edgeedge with one SPr2U2 trigonal pyramid, and a faceface with one SPr2Th2U square pyramid.},
doi = {10.17188/1752750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}