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Title: Materials Data on Ba2In13Ir4 by Materials Project

Abstract

Ba2Ir4In13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to four Ir and twelve In atoms. There are two shorter (3.80 Å) and two longer (4.03 Å) Ba–Ir bond lengths. There are a spread of Ba–In bond distances ranging from 3.64–4.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Ba–In bond distances ranging from 3.45–3.90 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.94 Å. In the second Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.88 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.67–2.90 Å. In the fourth Ir site, Ir is bonded in a 9-coordinatemore » geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.66–2.97 Å. There are thirteen inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Ba and three Ir atoms. In the second In site, In is bonded in a distorted linear geometry to two equivalent Ba and two Ir atoms. In the third In site, In is bonded in a 3-coordinate geometry to two equivalent Ba, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and seven In atoms. There are a spread of In–In bond distances ranging from 3.21–3.38 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ba and two equivalent Ir atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ba, four Ir, and one In atom. In the seventh In site, In is bonded in a distorted linear geometry to two Ba, two Ir, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom. The In–In bond length is 2.94 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to three equivalent Ba, three Ir, and two equivalent In atoms. In the tenth In site, In is bonded in a 2-coordinate geometry to three Ir and two equivalent In atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the twelfth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and two In atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684013
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; Ba2In13Ir4; Ba-In-Ir
OSTI Identifier:
1283850
DOI:
10.17188/1283850

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2In13Ir4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283850.
Persson, Kristin, & Project, Materials. Materials Data on Ba2In13Ir4 by Materials Project. United States. doi:10.17188/1283850.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2In13Ir4 by Materials Project". United States. doi:10.17188/1283850. https://www.osti.gov/servlets/purl/1283850. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283850,
title = {Materials Data on Ba2In13Ir4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2Ir4In13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to four Ir and twelve In atoms. There are two shorter (3.80 Å) and two longer (4.03 Å) Ba–Ir bond lengths. There are a spread of Ba–In bond distances ranging from 3.64–4.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Ba–In bond distances ranging from 3.45–3.90 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.94 Å. In the second Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.88 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.67–2.90 Å. In the fourth Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.66–2.97 Å. There are thirteen inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Ba and three Ir atoms. In the second In site, In is bonded in a distorted linear geometry to two equivalent Ba and two Ir atoms. In the third In site, In is bonded in a 3-coordinate geometry to two equivalent Ba, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and seven In atoms. There are a spread of In–In bond distances ranging from 3.21–3.38 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ba and two equivalent Ir atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ba, four Ir, and one In atom. In the seventh In site, In is bonded in a distorted linear geometry to two Ba, two Ir, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom. The In–In bond length is 2.94 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to three equivalent Ba, three Ir, and two equivalent In atoms. In the tenth In site, In is bonded in a 2-coordinate geometry to three Ir and two equivalent In atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the twelfth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and two In atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom.},
doi = {10.17188/1283850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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