U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K4U3(AsO8)2 by Materials Project
Abstract
K4U3(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.44 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.64 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1194764
- 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-K-O-U; K4U3(AsO8)2; crystal structure
- OSTI Identifier:
- 1701591
- DOI:
- https://doi.org/10.17188/1701591
Citation Formats
Materials Data on K4U3(AsO8)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1701591.
Materials Data on K4U3(AsO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1701591
2020.
"Materials Data on K4U3(AsO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1701591. https://www.osti.gov/servlets/purl/1701591. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1701591,
title = {Materials Data on K4U3(AsO8)2 by Materials Project},
abstractNote = {K4U3(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.44 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.64 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two U6+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two U6+, and one As5+ atom.},
doi = {10.17188/1701591},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}