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

Title: Materials Data on Pr23Cd4Ni7 by Materials Project

Abstract

Pr23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both Pr–Ni bond lengths are 2.86 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.93 Å) and one longer (2.99 Å) Pr–Ni bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.61 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Pr–Ni bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to two equivalent Nimore » and one Cd atom. Both Pr–Ni bond lengths are 3.61 Å. The Pr–Cd bond length is 3.37 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Pr–Ni bond lengths are 2.89 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.80 Å) and two longer (3.60 Å) Pr–Ni bond lengths. The Pr–Cd bond length is 3.38 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.43 Å) and one longer (3.60 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.38 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Pr–Ni bond lengths are 2.86 Å. All Pr–Cd bond lengths are 3.55 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.17 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1210494
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pr23Cd4Ni7; Cd-Ni-Pr
OSTI Identifier:
1736367
DOI:
https://doi.org/10.17188/1736367

Citation Formats

The Materials Project. Materials Data on Pr23Cd4Ni7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736367.
The Materials Project. Materials Data on Pr23Cd4Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1736367
The Materials Project. 2020. "Materials Data on Pr23Cd4Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1736367. https://www.osti.gov/servlets/purl/1736367. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1736367,
title = {Materials Data on Pr23Cd4Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both Pr–Ni bond lengths are 2.86 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.93 Å) and one longer (2.99 Å) Pr–Ni bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.61 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Pr–Ni bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both Pr–Ni bond lengths are 3.61 Å. The Pr–Cd bond length is 3.37 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Pr–Ni bond lengths are 2.89 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.80 Å) and two longer (3.60 Å) Pr–Ni bond lengths. The Pr–Cd bond length is 3.38 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.43 Å) and one longer (3.60 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.38 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Pr–Ni bond lengths are 2.86 Å. All Pr–Cd bond lengths are 3.55 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.17 Å.},
doi = {10.17188/1736367},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}