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Title: Materials Data on Nd5Cu5O13 by Materials Project

Abstract

Nd5Cu5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.74–2.85 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.76 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners withmore » four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cu–O bond distances ranging from 1.89–2.25 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cu–O bond distances ranging from 1.90–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Nd3+ and two equivalent Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded to four Nd3+ and two equivalent Cu+2.20+ atoms to form distorted corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1191782
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; Nd5Cu5O13; Cu-Nd-O
OSTI Identifier:
1680314
DOI:
https://doi.org/10.17188/1680314

Citation Formats

The Materials Project. Materials Data on Nd5Cu5O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680314.
The Materials Project. Materials Data on Nd5Cu5O13 by Materials Project. United States. doi:https://doi.org/10.17188/1680314
The Materials Project. 2019. "Materials Data on Nd5Cu5O13 by Materials Project". United States. doi:https://doi.org/10.17188/1680314. https://www.osti.gov/servlets/purl/1680314. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680314,
title = {Materials Data on Nd5Cu5O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd5Cu5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.74–2.85 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.76 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cu–O bond distances ranging from 1.89–2.25 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cu–O bond distances ranging from 1.90–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Nd3+ and two equivalent Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded to four Nd3+ and two equivalent Cu+2.20+ atoms to form distorted corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1680314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}