U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaNb2CuClO7 by Materials Project
Abstract
(CuCl)LaNb2O7 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 (2.69 Å) and four longer (2.77 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 1.80–2.29 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.83 Å. All Cu–Cl bond lengths are 2.77 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 linear geometry to one Nb5+ and one Cu2+ 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 square co-planar geometry to four equivalent Cu2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-669354
- 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; LaNb2CuClO7; Cl-Cu-La-Nb-O
- OSTI Identifier:
- 1281589
- DOI:
- https://doi.org/10.17188/1281589
Citation Formats
The Materials Project. Materials Data on LaNb2CuClO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281589.
The Materials Project. Materials Data on LaNb2CuClO7 by Materials Project. United States. doi:https://doi.org/10.17188/1281589
The Materials Project. 2020.
"Materials Data on LaNb2CuClO7 by Materials Project". United States. doi:https://doi.org/10.17188/1281589. https://www.osti.gov/servlets/purl/1281589. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1281589,
title = {Materials Data on LaNb2CuClO7 by Materials Project},
author = {The Materials Project},
abstractNote = {(CuCl)LaNb2O7 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 (2.69 Å) and four longer (2.77 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 1.80–2.29 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.83 Å. All Cu–Cl bond lengths are 2.77 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 linear geometry to one Nb5+ and one Cu2+ 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 square co-planar geometry to four equivalent Cu2+ atoms.},
doi = {10.17188/1281589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}