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Title: Materials Data on Rb2LaNb2ClO7 by Materials Project

Abstract

(Rb2Cl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent Cl1- atoms. All Rb–O bond lengths are 3.13 Å. All Rb–Cl bond lengths are 3.44 Å. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.72 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.32 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 La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ atoms.

Publication Date:
Other Number(s):
mp-1209483
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; Rb2LaNb2ClO7; Cl-La-Nb-O-Rb
OSTI Identifier:
1746715
DOI:
https://doi.org/10.17188/1746715

Citation Formats

The Materials Project. Materials Data on Rb2LaNb2ClO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746715.
The Materials Project. Materials Data on Rb2LaNb2ClO7 by Materials Project. United States. doi:https://doi.org/10.17188/1746715
The Materials Project. 2020. "Materials Data on Rb2LaNb2ClO7 by Materials Project". United States. doi:https://doi.org/10.17188/1746715. https://www.osti.gov/servlets/purl/1746715. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746715,
title = {Materials Data on Rb2LaNb2ClO7 by Materials Project},
author = {The Materials Project},
abstractNote = {(Rb2Cl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent Cl1- atoms. All Rb–O bond lengths are 3.13 Å. All Rb–Cl bond lengths are 3.44 Å. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.72 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.32 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 La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ atoms.},
doi = {10.17188/1746715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}