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Title: Materials Data on KBaSiHO4 by Materials Project

Abstract

KBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.20 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 2.65–2.89 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 39–54°. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded inmore » a 1-coordinate geometry to one K1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, one Si4+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-995194
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; KBaSiHO4; Ba-H-K-O-Si
OSTI Identifier:
1317019
DOI:
https://doi.org/10.17188/1317019

Citation Formats

The Materials Project. Materials Data on KBaSiHO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317019.
The Materials Project. Materials Data on KBaSiHO4 by Materials Project. United States. doi:https://doi.org/10.17188/1317019
The Materials Project. 2020. "Materials Data on KBaSiHO4 by Materials Project". United States. doi:https://doi.org/10.17188/1317019. https://www.osti.gov/servlets/purl/1317019. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1317019,
title = {Materials Data on KBaSiHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.20 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 2.65–2.89 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 39–54°. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, one Si4+, and one H1+ atom.},
doi = {10.17188/1317019},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}