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

Title: Materials Data on RbTaO3 by Materials Project

Abstract

RbTaO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.81 Å) and two longer (2.88 Å) Rb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.83–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Ta5+ atoms to form distorted edge-sharing ORbTa3 trigonal pyramids. In the secondmore » O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-3033
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbTaO3; O-Rb-Ta
OSTI Identifier:
1204746
DOI:
https://doi.org/10.17188/1204746

Citation Formats

The Materials Project. Materials Data on RbTaO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204746.
The Materials Project. Materials Data on RbTaO3 by Materials Project. United States. doi:https://doi.org/10.17188/1204746
The Materials Project. 2020. "Materials Data on RbTaO3 by Materials Project". United States. doi:https://doi.org/10.17188/1204746. https://www.osti.gov/servlets/purl/1204746. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1204746,
title = {Materials Data on RbTaO3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbTaO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.81 Å) and two longer (2.88 Å) Rb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.83–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Ta5+ atoms to form distorted edge-sharing ORbTa3 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms.},
doi = {10.17188/1204746},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}