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Title: Materials Data on RbNaUSi2O9 by Materials Project

Abstract

RbNaUSi2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.22 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.27 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.88–2.26 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bondedmore » to four O atoms to form SiO4 tetrahedra that share corners with two UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Na, and one U atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Rb, one Na, and one U atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Rb, one Na, one U, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Si atom. In the ninth O site, O is bonded in a water-like geometry to one Rb and one Na atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1193598
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; RbNaUSi2O9; Na-O-Rb-Si-U
OSTI Identifier:
1710901
DOI:
https://doi.org/10.17188/1710901

Citation Formats

The Materials Project. Materials Data on RbNaUSi2O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710901.
The Materials Project. Materials Data on RbNaUSi2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1710901
The Materials Project. 2019. "Materials Data on RbNaUSi2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1710901. https://www.osti.gov/servlets/purl/1710901. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1710901,
title = {Materials Data on RbNaUSi2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNaUSi2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.22 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.27 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.88–2.26 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Na, and one U atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Rb, one Na, and one U atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Rb, one Na, one U, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Si atom. In the ninth O site, O is bonded in a water-like geometry to one Rb and one Na atom.},
doi = {10.17188/1710901},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}