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Title: Materials Data on Rb2Ba6Sb5HO by Materials Project

Abstract

Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent Sb+2.60- and two equivalent H1+ atoms. There are four shorter (3.91 Å) and two longer (4.00 Å) Rb–Sb bond lengths. Both Rb–H bond lengths are 3.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to five Sb+2.60- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.86 Å. The Ba–O bond length is 2.56 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent Sb+2.60- and one H1+ atom to form distorted corner-sharing BaSb4H square pyramids. All Ba–Sb bond lengths are 3.58 Å. The Ba–H bond length is 2.66 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to three equivalent Rb1+, five Ba2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. H1+ is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ba2+ atoms. O2- ismore » bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1192750
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; Rb2Ba6Sb5HO; Ba-H-O-Rb-Sb
OSTI Identifier:
1662792
DOI:
https://doi.org/10.17188/1662792

Citation Formats

The Materials Project. Materials Data on Rb2Ba6Sb5HO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662792.
The Materials Project. Materials Data on Rb2Ba6Sb5HO by Materials Project. United States. doi:https://doi.org/10.17188/1662792
The Materials Project. 2020. "Materials Data on Rb2Ba6Sb5HO by Materials Project". United States. doi:https://doi.org/10.17188/1662792. https://www.osti.gov/servlets/purl/1662792. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1662792,
title = {Materials Data on Rb2Ba6Sb5HO by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent Sb+2.60- and two equivalent H1+ atoms. There are four shorter (3.91 Å) and two longer (4.00 Å) Rb–Sb bond lengths. Both Rb–H bond lengths are 3.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to five Sb+2.60- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.86 Å. The Ba–O bond length is 2.56 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent Sb+2.60- and one H1+ atom to form distorted corner-sharing BaSb4H square pyramids. All Ba–Sb bond lengths are 3.58 Å. The Ba–H bond length is 2.66 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to three equivalent Rb1+, five Ba2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. H1+ is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.},
doi = {10.17188/1662792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}