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Title: Materials Data on Nd3HfSb5 by Materials Project

Abstract

Nd3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.38 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.95 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Nd3+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.18 Å.

Publication Date:
Other Number(s):
mp-1209861
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; Nd3HfSb5; Hf-Nd-Sb
OSTI Identifier:
1684587
DOI:
https://doi.org/10.17188/1684587

Citation Formats

The Materials Project. Materials Data on Nd3HfSb5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684587.
The Materials Project. Materials Data on Nd3HfSb5 by Materials Project. United States. doi:https://doi.org/10.17188/1684587
The Materials Project. 2020. "Materials Data on Nd3HfSb5 by Materials Project". United States. doi:https://doi.org/10.17188/1684587. https://www.osti.gov/servlets/purl/1684587. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1684587,
title = {Materials Data on Nd3HfSb5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.38 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.95 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Nd3+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.18 Å.},
doi = {10.17188/1684587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}