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Title: Materials Data on RbTaTiO5 by Materials Project

Abstract

RbTiTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.20 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.35 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.81–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTaTi3 trigonal pyramids. In the fifth O2- site, O2- is bondedmore » in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219631
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; RbTaTiO5; O-Rb-Ta-Ti
OSTI Identifier:
1738118
DOI:
https://doi.org/10.17188/1738118

Citation Formats

The Materials Project. Materials Data on RbTaTiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738118.
The Materials Project. Materials Data on RbTaTiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1738118
The Materials Project. 2020. "Materials Data on RbTaTiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1738118. https://www.osti.gov/servlets/purl/1738118. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738118,
title = {Materials Data on RbTaTiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {RbTiTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.20 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.35 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.81–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom.},
doi = {10.17188/1738118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}