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Title: Materials Data on Rb2ZrO3 by Materials Project

Abstract

Rb2ZrO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one ZrO4 tetrahedra, edges with three equivalent RbO7 pentagonal bipyramids, and edges with four equivalent ZrO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.27 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent ZrO4 tetrahedra, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.95–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Zr4+ atom.more » In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Zr4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1290337
Report Number(s):
mp-756073
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Rb2ZrO3; O-Rb-Zr

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb2ZrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290337.
Persson, Kristin, & Project, Materials. Materials Data on Rb2ZrO3 by Materials Project. United States. https://doi.org/10.17188/1290337
Persson, Kristin, and Project, Materials. Wed . "Materials Data on Rb2ZrO3 by Materials Project". United States. https://doi.org/10.17188/1290337. https://www.osti.gov/servlets/purl/1290337.
@article{osti_1290337,
title = {Materials Data on Rb2ZrO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2ZrO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one ZrO4 tetrahedra, edges with three equivalent RbO7 pentagonal bipyramids, and edges with four equivalent ZrO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.27 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent ZrO4 tetrahedra, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.95–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Zr4+ atom.},
doi = {10.17188/1290337},
url = {https://www.osti.gov/biblio/1290337}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}