U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2U3P6(HO5)4 by Materials Project
Abstract
Cs2U3P6(HO5)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.71 Å. There are two inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six PHO3 tetrahedra. There are two shorter (2.22 Å) and four longer (2.26 Å) U–O bond lengths. In the second U+3.33+ site, U+3.33+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.29–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.50- and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1202678
- 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; Cs2U3P6(HO5)4; Cs-H-O-P-U
- OSTI Identifier:
- 1654685
- DOI:
- https://doi.org/10.17188/1654685
Citation Formats
The Materials Project. Materials Data on Cs2U3P6(HO5)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1654685.
The Materials Project. Materials Data on Cs2U3P6(HO5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1654685
The Materials Project. 2020.
"Materials Data on Cs2U3P6(HO5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1654685. https://www.osti.gov/servlets/purl/1654685. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1654685,
title = {Materials Data on Cs2U3P6(HO5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2U3P6(HO5)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.71 Å. There are two inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six PHO3 tetrahedra. There are two shorter (2.22 Å) and four longer (2.26 Å) U–O bond lengths. In the second U+3.33+ site, U+3.33+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.29–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.50- and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one H+0.50- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 23°. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one U+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one U+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one U+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one U+3.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Cs1+, one U+3.33+, and one P5+ atom.},
doi = {10.17188/1654685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}