U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSi(HO2)2 by Materials Project
Abstract
CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182800
- 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; CaSi(HO2)2; Ca-H-O-Si
- OSTI Identifier:
- 1655756
- DOI:
- https://doi.org/10.17188/1655756
Citation Formats
The Materials Project. Materials Data on CaSi(HO2)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1655756.
The Materials Project. Materials Data on CaSi(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655756
The Materials Project. 2019.
"Materials Data on CaSi(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655756. https://www.osti.gov/servlets/purl/1655756. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1655756,
title = {Materials Data on CaSi(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.},
doi = {10.17188/1655756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}