Materials Data on La3Nd(CuO4)2 by Materials Project
Abstract
NdLa3(CuO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.75 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223168
- 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; La3Nd(CuO4)2; Cu-La-Nd-O
- OSTI Identifier:
- 1652371
- DOI:
- https://doi.org/10.17188/1652371
Citation Formats
The Materials Project. Materials Data on La3Nd(CuO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652371.
The Materials Project. Materials Data on La3Nd(CuO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652371
The Materials Project. 2020.
"Materials Data on La3Nd(CuO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652371. https://www.osti.gov/servlets/purl/1652371. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652371,
title = {Materials Data on La3Nd(CuO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NdLa3(CuO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.75 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, three La3+, and two Cu2+ atoms to form distorted face-sharing OLa3NdCu2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Nd3+, three La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three La3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, two La3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom.},
doi = {10.17188/1652371},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}