U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsSi2HO5 by Materials Project
Abstract
CsSi2HO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 3.23 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 3.22 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557780
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CsSi2HO5; Cs-H-O-Si
- OSTI Identifier:
- 1270007
- DOI:
- https://doi.org/10.17188/1270007
Citation Formats
The Materials Project. Materials Data on CsSi2HO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270007.
The Materials Project. Materials Data on CsSi2HO5 by Materials Project. United States. doi:https://doi.org/10.17188/1270007
The Materials Project. 2020.
"Materials Data on CsSi2HO5 by Materials Project". United States. doi:https://doi.org/10.17188/1270007. https://www.osti.gov/servlets/purl/1270007. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1270007,
title = {Materials Data on CsSi2HO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSi2HO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 3.23 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 3.22 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Si4+, and one H1+ atom.},
doi = {10.17188/1270007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}