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Title: Materials Data on Ba3Mo2(IO9)2 by Materials Project

Abstract

Ba3Mo2(O9I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with two equivalent BaO12 cuboctahedra and edges with two equivalent IO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.28 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, one Mo, and one I atom. The O–I bond length is 1.90 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Mo, and one I atom. The O–I bond length is 1.99 Å. In the third O site, O is bonded in a distorted water-like geometry to one Ba, one Mo, and one I atom. The O–I bond lengthmore » is 2.00 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Mo atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Mo, and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one BaO12 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1198357
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; Ba3Mo2(IO9)2; Ba-I-Mo-O
OSTI Identifier:
1725053
DOI:
https://doi.org/10.17188/1725053

Citation Formats

The Materials Project. Materials Data on Ba3Mo2(IO9)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1725053.
The Materials Project. Materials Data on Ba3Mo2(IO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1725053
The Materials Project. 2019. "Materials Data on Ba3Mo2(IO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1725053. https://www.osti.gov/servlets/purl/1725053. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1725053,
title = {Materials Data on Ba3Mo2(IO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Mo2(O9I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with two equivalent BaO12 cuboctahedra and edges with two equivalent IO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.28 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, one Mo, and one I atom. The O–I bond length is 1.90 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Mo, and one I atom. The O–I bond length is 1.99 Å. In the third O site, O is bonded in a distorted water-like geometry to one Ba, one Mo, and one I atom. The O–I bond length is 2.00 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Mo atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Mo, and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one BaO12 cuboctahedra.},
doi = {10.17188/1725053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}