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Title: Materials Data on Ba6Nb2Ir(ClO6)2 by Materials Project

Abstract

Ba6Nb2Ir(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.21 Å) and three longer (3.58 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.65 Å) and six longer (3.07 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6more » octahedra. There are three shorter (1.90 Å) and three longer (2.24 Å) Nb–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent NbO6 octahedra. All Ir–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nb5+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 trigonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558113
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; Ba6Nb2Ir(ClO6)2; Ba-Cl-Ir-Nb-O
OSTI Identifier:
1270162
DOI:
10.17188/1270162

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba6Nb2Ir(ClO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270162.
Persson, Kristin, & Project, Materials. Materials Data on Ba6Nb2Ir(ClO6)2 by Materials Project. United States. doi:10.17188/1270162.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba6Nb2Ir(ClO6)2 by Materials Project". United States. doi:10.17188/1270162. https://www.osti.gov/servlets/purl/1270162. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1270162,
title = {Materials Data on Ba6Nb2Ir(ClO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba6Nb2Ir(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.21 Å) and three longer (3.58 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.65 Å) and six longer (3.07 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. There are three shorter (1.90 Å) and three longer (2.24 Å) Nb–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent NbO6 octahedra. All Ir–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nb5+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 trigonal bipyramids.},
doi = {10.17188/1270162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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