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Title: Materials Data on Sr2NdNb(CuO4)2 by Materials Project

Abstract

Sr2NdNbCu2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.59 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.97 Å) and one longer (2.22 Å) Cu–O bond lengths. There are six inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OSr2Nd2Cu2 octahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-1173261
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr2NdNb(CuO4)2; Cu-Nb-Nd-O-Sr
OSTI Identifier:
1664119
DOI:
https://doi.org/10.17188/1664119

Citation Formats

The Materials Project. Materials Data on Sr2NdNb(CuO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664119.
The Materials Project. Materials Data on Sr2NdNb(CuO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1664119
The Materials Project. 2019. "Materials Data on Sr2NdNb(CuO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1664119. https://www.osti.gov/servlets/purl/1664119. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1664119,
title = {Materials Data on Sr2NdNb(CuO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2NdNbCu2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.59 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.97 Å) and one longer (2.22 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OSr2Nd2Cu2 octahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms.},
doi = {10.17188/1664119},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}