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Title: Materials Data on Nd3O2F5 by Materials Project

Abstract

Nd3O2F5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Nd–O bond lengths are 2.42 Å. There are a spread of Nd–F bond distances ranging from 2.43–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Nd–O bond lengths are 2.33 Å. There are a spread of Nd–F bond distances ranging from 2.48–2.57 Å. In the third Nd3+ site, Nd3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NdO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.24 Å) and two longer (2.27 Å) Nd–O bond lengths. There are two shorter (2.53 Å) and one longer (2.59 Å) Nd–F bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Nd–O bond length is 2.21 Å. There are a spread of Nd–F bond distances ranging from 2.33–2.54 Å. In the fifth Nd3+ site,more » Nd3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing NdO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.29 Å) and one longer (2.30 Å) Nd–O bond lengths. There are one shorter (2.45 Å) and two longer (2.48 Å) Nd–F bond lengths. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Nd–O bond length is 2.16 Å. There are a spread of Nd–F bond distances ranging from 2.31–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1101619
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; Nd3O2F5; F-Nd-O
OSTI Identifier:
1732021
DOI:
https://doi.org/10.17188/1732021

Citation Formats

The Materials Project. Materials Data on Nd3O2F5 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1732021.
The Materials Project. Materials Data on Nd3O2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1732021
The Materials Project. 2018. "Materials Data on Nd3O2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1732021. https://www.osti.gov/servlets/purl/1732021. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1732021,
title = {Materials Data on Nd3O2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3O2F5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Nd–O bond lengths are 2.42 Å. There are a spread of Nd–F bond distances ranging from 2.43–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Nd–O bond lengths are 2.33 Å. There are a spread of Nd–F bond distances ranging from 2.48–2.57 Å. In the third Nd3+ site, Nd3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NdO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.24 Å) and two longer (2.27 Å) Nd–O bond lengths. There are two shorter (2.53 Å) and one longer (2.59 Å) Nd–F bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Nd–O bond length is 2.21 Å. There are a spread of Nd–F bond distances ranging from 2.33–2.54 Å. In the fifth Nd3+ site, Nd3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing NdO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.29 Å) and one longer (2.30 Å) Nd–O bond lengths. There are one shorter (2.45 Å) and two longer (2.48 Å) Nd–F bond lengths. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Nd–O bond length is 2.16 Å. There are a spread of Nd–F bond distances ranging from 2.31–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.},
doi = {10.17188/1732021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}