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Title: Materials Data on RbBaSiHO4 by Materials Project

Abstract

RbBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.77–3.57 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There is three shorter (1.64 Å) and one longer (1.74 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalentmore » Rb1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Ba2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ba2+, one Si4+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-995192
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; RbBaSiHO4; Ba-H-O-Rb-Si
OSTI Identifier:
1317017
DOI:
https://doi.org/10.17188/1317017

Citation Formats

The Materials Project. Materials Data on RbBaSiHO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317017.
The Materials Project. Materials Data on RbBaSiHO4 by Materials Project. United States. doi:https://doi.org/10.17188/1317017
The Materials Project. 2020. "Materials Data on RbBaSiHO4 by Materials Project". United States. doi:https://doi.org/10.17188/1317017. https://www.osti.gov/servlets/purl/1317017. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1317017,
title = {Materials Data on RbBaSiHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {RbBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.77–3.57 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There is three shorter (1.64 Å) and one longer (1.74 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Ba2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ba2+, one Si4+, and one H1+ atom.},
doi = {10.17188/1317017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}