U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na7U5(SiO6)4 by Materials Project
Abstract
Na7U5(SiO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four UO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent UO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.49 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. There are three inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of U–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199161
- 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; Na7U5(SiO6)4; Na-O-Si-U
- OSTI Identifier:
- 1676867
- DOI:
- https://doi.org/10.17188/1676867
Citation Formats
The Materials Project. Materials Data on Na7U5(SiO6)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1676867.
The Materials Project. Materials Data on Na7U5(SiO6)4 by Materials Project. United States. doi:https://doi.org/10.17188/1676867
The Materials Project. 2019.
"Materials Data on Na7U5(SiO6)4 by Materials Project". United States. doi:https://doi.org/10.17188/1676867. https://www.osti.gov/servlets/purl/1676867. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676867,
title = {Materials Data on Na7U5(SiO6)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na7U5(SiO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four UO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent UO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.49 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. There are three inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of U–O bond distances ranging from 2.18–2.26 Å. In the second U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one UO6 octahedra, corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of U–O bond distances ranging from 1.92–2.55 Å. In the third U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of U–O bond distances ranging from 1.91–2.57 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one U5+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one U5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one U5+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two U5+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one U5+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two U5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one U5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one U5+ atom.},
doi = {10.17188/1676867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}
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