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Title: Materials Data on Pr3ZrSb5 by Materials Project

Abstract

Pr3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.40 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.98 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.20 Å.

Publication Date:
Other Number(s):
mp-1209661
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; Pr3ZrSb5; Pr-Sb-Zr
OSTI Identifier:
1662787
DOI:
https://doi.org/10.17188/1662787

Citation Formats

The Materials Project. Materials Data on Pr3ZrSb5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662787.
The Materials Project. Materials Data on Pr3ZrSb5 by Materials Project. United States. doi:https://doi.org/10.17188/1662787
The Materials Project. 2020. "Materials Data on Pr3ZrSb5 by Materials Project". United States. doi:https://doi.org/10.17188/1662787. https://www.osti.gov/servlets/purl/1662787. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662787,
title = {Materials Data on Pr3ZrSb5 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.40 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.98 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.20 Å.},
doi = {10.17188/1662787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}