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Title: Materials Data on Nd2Fe2Se2O3 by Materials Project

Abstract

Nd2Fe2Se2O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Nd–Se bond lengths are 3.34 Å. All Nd–O bond lengths are 2.36 Å. Fe2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Fe–Se bond lengths are 2.78 Å. Both Fe–O bond lengths are 2.05 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Nd3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe2+ atoms.

Publication Date:
Other Number(s):
mp-1078182
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; Nd2Fe2Se2O3; Fe-Nd-O-Se
OSTI Identifier:
1679583
DOI:
https://doi.org/10.17188/1679583

Citation Formats

The Materials Project. Materials Data on Nd2Fe2Se2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679583.
The Materials Project. Materials Data on Nd2Fe2Se2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1679583
The Materials Project. 2020. "Materials Data on Nd2Fe2Se2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1679583. https://www.osti.gov/servlets/purl/1679583. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1679583,
title = {Materials Data on Nd2Fe2Se2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Fe2Se2O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Nd–Se bond lengths are 3.34 Å. All Nd–O bond lengths are 2.36 Å. Fe2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Fe–Se bond lengths are 2.78 Å. Both Fe–O bond lengths are 2.05 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Nd3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe2+ atoms.},
doi = {10.17188/1679583},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}