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Title: Materials Data on Ba5(IO6)2 by Materials Project

Abstract

Ba5(O6I)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.83 Å. In the third 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 2.60–3.21 Å. In the fourth 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 2.66–3.15 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.21 Å. There are eight inequivalent O sites. In the first O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.92 Å. In themore » second O site, O is bonded in a 4-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.94 Å. In the fourth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.90 Å. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I square pyramids. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to five Ba and one I atom. The O–I bond length is 1.92 Å. In the eighth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.« less

Publication Date:
Other Number(s):
mp-1194622
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; Ba5(IO6)2; Ba-I-O
OSTI Identifier:
1665617
DOI:
https://doi.org/10.17188/1665617

Citation Formats

The Materials Project. Materials Data on Ba5(IO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1665617.
The Materials Project. Materials Data on Ba5(IO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1665617
The Materials Project. 2019. "Materials Data on Ba5(IO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1665617. https://www.osti.gov/servlets/purl/1665617. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1665617,
title = {Materials Data on Ba5(IO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5(O6I)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.83 Å. In the third 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 2.60–3.21 Å. In the fourth 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 2.66–3.15 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.21 Å. There are eight inequivalent O sites. In the first O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a 4-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.94 Å. In the fourth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.90 Å. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I square pyramids. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to five Ba and one I atom. The O–I bond length is 1.92 Å. In the eighth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.},
doi = {10.17188/1665617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}