DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pr3Ni13B2 by Materials Project

Abstract

Pr3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Pr–Ni bond lengths are 2.91 Å. All Pr–B bond lengths are 2.91 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.92–3.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pr and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPr4Ni8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Pr, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalentmore » Ni atoms.« less

Publication Date:
Other Number(s):
mp-1188184
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; Pr3Ni13B2; B-Ni-Pr
OSTI Identifier:
1680668
DOI:
https://doi.org/10.17188/1680668

Citation Formats

The Materials Project. Materials Data on Pr3Ni13B2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680668.
The Materials Project. Materials Data on Pr3Ni13B2 by Materials Project. United States. doi:https://doi.org/10.17188/1680668
The Materials Project. 2019. "Materials Data on Pr3Ni13B2 by Materials Project". United States. doi:https://doi.org/10.17188/1680668. https://www.osti.gov/servlets/purl/1680668. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680668,
title = {Materials Data on Pr3Ni13B2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Pr–Ni bond lengths are 2.91 Å. All Pr–B bond lengths are 2.91 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.92–3.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pr and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPr4Ni8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Pr, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ni atoms.},
doi = {10.17188/1680668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}