U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsBaSiHO4 by Materials Project
Abstract
CsBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 2.86 Å. There are a spread of Cs–O bond distances ranging from 2.90–3.55 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 2.68–2.97 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 35–53°. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ 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 Cs1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ba2+, and one Si4+ atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-995225
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Cs-H-O-Si; CsBaSiHO4; crystal structure
- OSTI Identifier:
- 1317041
- DOI:
- https://doi.org/10.17188/1317041
Citation Formats
Materials Data on CsBaSiHO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317041.
Materials Data on CsBaSiHO4 by Materials Project. United States. doi:https://doi.org/10.17188/1317041
2020.
"Materials Data on CsBaSiHO4 by Materials Project". United States. doi:https://doi.org/10.17188/1317041. https://www.osti.gov/servlets/purl/1317041. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1317041,
title = {Materials Data on CsBaSiHO4 by Materials Project},
abstractNote = {CsBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 2.86 Å. There are a spread of Cs–O bond distances ranging from 2.90–3.55 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 2.68–2.97 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 35–53°. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ 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 Cs1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Ba2+, one Si4+, and one H1+ atom.},
doi = {10.17188/1317041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}