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Title: Materials Data on CsLaNb2O7 by Materials Project

Abstract

CsLaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.25 Å. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.71 Å) and four longer (2.79 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 1.81–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. 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°.

Publication Date:
Other Number(s):
mp-553248
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; CsLaNb2O7; Cs-La-Nb-O
OSTI Identifier:
1267607
DOI:
10.17188/1267607

Citation Formats

The Materials Project. Materials Data on CsLaNb2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267607.
The Materials Project. Materials Data on CsLaNb2O7 by Materials Project. United States. doi:10.17188/1267607.
The Materials Project. 2020. "Materials Data on CsLaNb2O7 by Materials Project". United States. doi:10.17188/1267607. https://www.osti.gov/servlets/purl/1267607. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267607,
title = {Materials Data on CsLaNb2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.25 Å. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.71 Å) and four longer (2.79 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 1.81–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. 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°.},
doi = {10.17188/1267607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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