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Title: Materials Data on Nd2Au5F21 by Materials Project

Abstract

Nd2Au5F21 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.28–2.56 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–1.99 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Au–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nd3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Nd3+ and one Au3+ atom.more » In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Au3+ atom.« less

Publication Date:
Other Number(s):
mp-14716
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; Nd2Au5F21; Au-F-Nd
OSTI Identifier:
1190848
DOI:
https://doi.org/10.17188/1190848

Citation Formats

The Materials Project. Materials Data on Nd2Au5F21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190848.
The Materials Project. Materials Data on Nd2Au5F21 by Materials Project. United States. doi:https://doi.org/10.17188/1190848
The Materials Project. 2020. "Materials Data on Nd2Au5F21 by Materials Project". United States. doi:https://doi.org/10.17188/1190848. https://www.osti.gov/servlets/purl/1190848. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1190848,
title = {Materials Data on Nd2Au5F21 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Au5F21 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.28–2.56 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–1.99 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Au–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nd3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Nd3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Au3+ atom.},
doi = {10.17188/1190848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}