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Title: Materials Data on LaTa2CuClO7 by Materials Project

Abstract

LaTa2CuO7Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.66 Å) and four longer (2.76 Å) La–O bond lengths. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.23 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.85 Å. All Cu–Cl bond lengths are 2.76 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 Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1102721
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; LaTa2CuClO7; Cl-Cu-La-O-Ta
OSTI Identifier:
1732747
DOI:
https://doi.org/10.17188/1732747

Citation Formats

The Materials Project. Materials Data on LaTa2CuClO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732747.
The Materials Project. Materials Data on LaTa2CuClO7 by Materials Project. United States. doi:https://doi.org/10.17188/1732747
The Materials Project. 2020. "Materials Data on LaTa2CuClO7 by Materials Project". United States. doi:https://doi.org/10.17188/1732747. https://www.osti.gov/servlets/purl/1732747. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1732747,
title = {Materials Data on LaTa2CuClO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LaTa2CuO7Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.66 Å) and four longer (2.76 Å) La–O bond lengths. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.23 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.85 Å. All Cu–Cl bond lengths are 2.76 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 Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.},
doi = {10.17188/1732747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}