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Title: Materials Data on La5P12Ir19 by Materials Project

Abstract

La5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of La–Ir bond distances ranging from 3.13–3.41 Å. There are two shorter (3.04 Å) and four longer (3.11 Å) La–P bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.19 Å) and three longer (3.20 Å) La–Ir bond lengths. All La–P bond lengths are 3.03 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Ir–P bond lengths are 2.34 Å. In the second Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.87–3.01 Å. There are one shorter (2.28 Å) and four longer (2.89 Å) Ir–P bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent La,more » six Ir, and four P atoms. All Ir–Ir bond lengths are 2.85 Å. There are two shorter (2.36 Å) and two longer (2.43 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are one shorter (2.44 Å) and three longer (2.45 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. The Ir–Ir bond length is 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.61 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204383
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; La5P12Ir19; Ir-La-P
OSTI Identifier:
1705843
DOI:
https://doi.org/10.17188/1705843

Citation Formats

The Materials Project. Materials Data on La5P12Ir19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705843.
The Materials Project. Materials Data on La5P12Ir19 by Materials Project. United States. doi:https://doi.org/10.17188/1705843
The Materials Project. 2020. "Materials Data on La5P12Ir19 by Materials Project". United States. doi:https://doi.org/10.17188/1705843. https://www.osti.gov/servlets/purl/1705843. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705843,
title = {Materials Data on La5P12Ir19 by Materials Project},
author = {The Materials Project},
abstractNote = {La5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of La–Ir bond distances ranging from 3.13–3.41 Å. There are two shorter (3.04 Å) and four longer (3.11 Å) La–P bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.19 Å) and three longer (3.20 Å) La–Ir bond lengths. All La–P bond lengths are 3.03 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Ir–P bond lengths are 2.34 Å. In the second Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.87–3.01 Å. There are one shorter (2.28 Å) and four longer (2.89 Å) Ir–P bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent La, six Ir, and four P atoms. All Ir–Ir bond lengths are 2.85 Å. There are two shorter (2.36 Å) and two longer (2.43 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are one shorter (2.44 Å) and three longer (2.45 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. The Ir–Ir bond length is 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.61 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms.},
doi = {10.17188/1705843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}