U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCaSiHO4 by Materials Project
Abstract
NaCaHSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the third O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-634418
- 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; NaCaSiHO4; Ca-H-Na-O-Si
- OSTI Identifier:
- 1279460
- DOI:
- https://doi.org/10.17188/1279460
Citation Formats
The Materials Project. Materials Data on NaCaSiHO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279460.
The Materials Project. Materials Data on NaCaSiHO4 by Materials Project. United States. doi:https://doi.org/10.17188/1279460
The Materials Project. 2020.
"Materials Data on NaCaSiHO4 by Materials Project". United States. doi:https://doi.org/10.17188/1279460. https://www.osti.gov/servlets/purl/1279460. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1279460,
title = {Materials Data on NaCaSiHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCaHSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom.},
doi = {10.17188/1279460},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}