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Title: Materials Data on KLaNb2O7 by Materials Project

Abstract

KLaNb2O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (3.01 Å) K–O bond lengths. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.69–2.79 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 1.80–2.33 Å. In the second 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 1.82–2.27 Å. There are seven 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 bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalentmore » La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to four equivalent La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 2°.« less

Authors:
Publication Date:
Other Number(s):
mp-1223501
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; KLaNb2O7; K-La-Nb-O
OSTI Identifier:
1666879
DOI:
https://doi.org/10.17188/1666879

Citation Formats

The Materials Project. Materials Data on KLaNb2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666879.
The Materials Project. Materials Data on KLaNb2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1666879
The Materials Project. 2019. "Materials Data on KLaNb2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1666879. https://www.osti.gov/servlets/purl/1666879. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1666879,
title = {Materials Data on KLaNb2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {KLaNb2O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (3.01 Å) K–O bond lengths. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.69–2.79 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 1.80–2.33 Å. In the second 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 1.82–2.27 Å. There are seven 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 bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to four equivalent La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1666879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}