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Title: Materials Data on Pr23Cd4Ir7 by Materials Project

Abstract

Pr23Ir7Cd4 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 Ir and two Cd atoms. Both Pr–Ir bond lengths are 2.91 Å. There are one shorter (3.68 Å) and one longer (3.71 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.98 Å) and one longer (3.03 Å) Pr–Ir bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.87 Å) and one longer (2.92 Å) Pr–Ir bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pr–Ir bond lengths. There are two shorter (3.59 Å) and one longer (3.62 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ir andmore » one Cd atom. Both Pr–Ir bond lengths are 3.65 Å. The Pr–Cd bond length is 3.40 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Pr–Ir bond lengths are 2.96 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.91 Å) and two longer (3.64 Å) Pr–Ir bond lengths. The Pr–Cd bond length is 3.42 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.48 Å) and one longer (3.62 Å) Pr–Ir bond lengths. Both Pr–Cd bond lengths are 3.45 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Pr–Ir bond lengths are 2.93 Å. All Pr–Cd bond lengths are 3.60 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ir site, Ir 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 3.20 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1210287
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; Pr23Cd4Ir7; Cd-Ir-Pr
OSTI Identifier:
1672903
DOI:
https://doi.org/10.17188/1672903

Citation Formats

The Materials Project. Materials Data on Pr23Cd4Ir7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672903.
The Materials Project. Materials Data on Pr23Cd4Ir7 by Materials Project. United States. doi:https://doi.org/10.17188/1672903
The Materials Project. 2020. "Materials Data on Pr23Cd4Ir7 by Materials Project". United States. doi:https://doi.org/10.17188/1672903. https://www.osti.gov/servlets/purl/1672903. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672903,
title = {Materials Data on Pr23Cd4Ir7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr23Ir7Cd4 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 Ir and two Cd atoms. Both Pr–Ir bond lengths are 2.91 Å. There are one shorter (3.68 Å) and one longer (3.71 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.98 Å) and one longer (3.03 Å) Pr–Ir bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.87 Å) and one longer (2.92 Å) Pr–Ir bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pr–Ir bond lengths. There are two shorter (3.59 Å) and one longer (3.62 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Pr–Ir bond lengths are 3.65 Å. The Pr–Cd bond length is 3.40 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Pr–Ir bond lengths are 2.96 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.91 Å) and two longer (3.64 Å) Pr–Ir bond lengths. The Pr–Cd bond length is 3.42 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.48 Å) and one longer (3.62 Å) Pr–Ir bond lengths. Both Pr–Cd bond lengths are 3.45 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Pr–Ir bond lengths are 2.93 Å. All Pr–Cd bond lengths are 3.60 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ir site, Ir 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 3.20 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.},
doi = {10.17188/1672903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}