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

Title: Materials Data on Tm5P12Ir19 by Materials Project

Abstract

Tm5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.09 Å) and three longer (3.22 Å) Tm–Ir bond lengths. All Tm–P bond lengths are 2.97 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tm–Ir bond distances ranging from 3.07–3.42 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Tm–P bond lengths. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Tm, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.02 Å. There are two shorter (2.37 Å) and two longer (2.40 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent P atoms. All Ir–P bond lengths are 2.25 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to threemore » Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.46 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.95 Å. There are a spread of Ir–P bond distances ranging from 2.26–2.63 Å. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Tm and five Ir atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1216942
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; Tm5P12Ir19; Ir-P-Tm
OSTI Identifier:
1751716
DOI:
https://doi.org/10.17188/1751716

Citation Formats

The Materials Project. Materials Data on Tm5P12Ir19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751716.
The Materials Project. Materials Data on Tm5P12Ir19 by Materials Project. United States. doi:https://doi.org/10.17188/1751716
The Materials Project. 2020. "Materials Data on Tm5P12Ir19 by Materials Project". United States. doi:https://doi.org/10.17188/1751716. https://www.osti.gov/servlets/purl/1751716. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751716,
title = {Materials Data on Tm5P12Ir19 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.09 Å) and three longer (3.22 Å) Tm–Ir bond lengths. All Tm–P bond lengths are 2.97 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tm–Ir bond distances ranging from 3.07–3.42 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Tm–P bond lengths. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Tm, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.02 Å. There are two shorter (2.37 Å) and two longer (2.40 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent P atoms. All Ir–P bond lengths are 2.25 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.46 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.95 Å. There are a spread of Ir–P bond distances ranging from 2.26–2.63 Å. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Tm and five Ir atoms.},
doi = {10.17188/1751716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}