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Title: Materials Data on RbNaCa2Nb4O13 by Materials Project

Abstract

RbCa2NaNb4O13 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.20 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.84 Å) Na–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–3.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share cornersmore » with five equivalent NbO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.96–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219637
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; RbNaCa2Nb4O13; Ca-Na-Nb-O-Rb
OSTI Identifier:
1708248
DOI:
https://doi.org/10.17188/1708248

Citation Formats

The Materials Project. Materials Data on RbNaCa2Nb4O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708248.
The Materials Project. Materials Data on RbNaCa2Nb4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1708248
The Materials Project. 2019. "Materials Data on RbNaCa2Nb4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1708248. https://www.osti.gov/servlets/purl/1708248. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708248,
title = {Materials Data on RbNaCa2Nb4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCa2NaNb4O13 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.20 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.84 Å) Na–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–3.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.96–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1708248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}