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Title: Materials Data on La2Nb4Cu(ClO7)2 by Materials Project

Abstract

La2Nb4Cu(O7Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded to twelve O atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.77 Å) La–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.35 Å. Cu is bonded in a distorted linear geometry to two equivalent O and four equivalent Cl atoms. Both Cu–O bond lengths are 1.82 Å. All Cu–Cl bond lengths are 2.77 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two Nb atoms. In the second O site, O is bonded in a linear geometry to one Nb and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom.more » In the fourth O site, O is bonded to four equivalent La and two equivalent Nb atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four equivalent La and two equivalent Nb atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl is bonded in a linear geometry to two equivalent Cu atoms.« less

Publication Date:
Other Number(s):
mp-1147590
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; La2Nb4Cu(ClO7)2; Cl-Cu-La-Nb-O
OSTI Identifier:
1746950
DOI:
https://doi.org/10.17188/1746950

Citation Formats

The Materials Project. Materials Data on La2Nb4Cu(ClO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746950.
The Materials Project. Materials Data on La2Nb4Cu(ClO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746950
The Materials Project. 2020. "Materials Data on La2Nb4Cu(ClO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746950. https://www.osti.gov/servlets/purl/1746950. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1746950,
title = {Materials Data on La2Nb4Cu(ClO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Nb4Cu(O7Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded to twelve O atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.77 Å) La–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.35 Å. Cu is bonded in a distorted linear geometry to two equivalent O and four equivalent Cl atoms. Both Cu–O bond lengths are 1.82 Å. All Cu–Cl bond lengths are 2.77 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two Nb atoms. In the second O site, O is bonded in a linear geometry to one Nb and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded to four equivalent La and two equivalent Nb atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four equivalent La and two equivalent Nb atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl is bonded in a linear geometry to two equivalent Cu atoms.},
doi = {10.17188/1746950},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}