DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Rb2W3SeO12 by Materials Project

Abstract

Rb2W3SeO12 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.11 Å) Rb–O bond lengths. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of W–O bond distances ranging from 1.77–2.19 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded inmore » a bent 150 degrees geometry to two equivalent W6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1209461
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; Rb2W3SeO12; O-Rb-Se-W
OSTI Identifier:
1734133
DOI:
https://doi.org/10.17188/1734133

Citation Formats

The Materials Project. Materials Data on Rb2W3SeO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734133.
The Materials Project. Materials Data on Rb2W3SeO12 by Materials Project. United States. doi:https://doi.org/10.17188/1734133
The Materials Project. 2020. "Materials Data on Rb2W3SeO12 by Materials Project". United States. doi:https://doi.org/10.17188/1734133. https://www.osti.gov/servlets/purl/1734133. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1734133,
title = {Materials Data on Rb2W3SeO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2W3SeO12 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.11 Å) Rb–O bond lengths. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of W–O bond distances ranging from 1.77–2.19 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.},
doi = {10.17188/1734133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}