U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-753772
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-Nd-O; Nd4O3F7; crystal structure
- OSTI Identifier:
- 1289129
- DOI:
- https://doi.org/10.17188/1289129
Citation Formats
Materials Data on Nd4O3F7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289129.
Materials Data on Nd4O3F7 by Materials Project. United States. doi:https://doi.org/10.17188/1289129
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},
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}
}