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Title: Materials Data on Nd4O3F7 by Materials Project

Abstract

Nd4O3F7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted q6 geometry to three O and six F atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.54 Å. There are a spread of Nd–F bond distances ranging from 2.41–2.56 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to three O and six F atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.49 Å. There are a spread of Nd–F bond distances ranging from 2.44–2.67 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with eight FNd4 tetrahedra, edges with two equivalent FNd4 tetrahedra, and edges with four ONd4 tetrahedra. In the second O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with four equivalent FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with four FNd4 tetrahedra. In the third O site, O is bonded to four Nd atomsmore » to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with eight FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. There are five inequivalent F sites. In the first F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with eight ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the third F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with eight ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the fifth F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with eight FNd4 tetrahedra, and edges with four ONd4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-753772
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; Nd4O3F7; F-Nd-O
OSTI Identifier:
1289129
DOI:
https://doi.org/10.17188/1289129

Citation Formats

The Materials Project. Materials Data on Nd4O3F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289129.
The Materials Project. Materials Data on Nd4O3F7 by Materials Project. United States. doi:https://doi.org/10.17188/1289129
The Materials Project. 2020. "Materials Data on Nd4O3F7 by Materials Project". United States. doi:https://doi.org/10.17188/1289129. https://www.osti.gov/servlets/purl/1289129. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289129,
title = {Materials Data on Nd4O3F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd4O3F7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted q6 geometry to three O and six F atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.54 Å. There are a spread of Nd–F bond distances ranging from 2.41–2.56 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to three O and six F atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.49 Å. There are a spread of Nd–F bond distances ranging from 2.44–2.67 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with eight FNd4 tetrahedra, edges with two equivalent FNd4 tetrahedra, and edges with four ONd4 tetrahedra. In the second O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with four equivalent FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with four FNd4 tetrahedra. In the third O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with eight FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. There are five inequivalent F sites. In the first F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with eight ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the third F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with eight ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the fifth F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with eight FNd4 tetrahedra, and edges with four ONd4 tetrahedra.},
doi = {10.17188/1289129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}