U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrLaNd(CuO3)2 by Materials Project
Abstract
LaNdSrCu2O6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.82 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.52 Å) Nd–O bond lengths. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.81 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.21 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cu2+ atommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218164
- 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; SrLaNd(CuO3)2; Cu-La-Nd-O-Sr
- OSTI Identifier:
- 1687912
- DOI:
- https://doi.org/10.17188/1687912
Citation Formats
The Materials Project. Materials Data on SrLaNd(CuO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1687912.
The Materials Project. Materials Data on SrLaNd(CuO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1687912
The Materials Project. 2020.
"Materials Data on SrLaNd(CuO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1687912. https://www.osti.gov/servlets/purl/1687912. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1687912,
title = {Materials Data on SrLaNd(CuO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNdSrCu2O6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.82 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.52 Å) Nd–O bond lengths. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.81 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.21 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSrLa4Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms.},
doi = {10.17188/1687912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}