Materials Data on Ca2SiH2O5 by Materials Project
Abstract
Ca2SiO3(OH)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.72 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541431
- 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; Ca2SiH2O5; Ca-H-O-Si
- OSTI Identifier:
- 1265105
- DOI:
- https://doi.org/10.17188/1265105
Citation Formats
The Materials Project. Materials Data on Ca2SiH2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265105.
The Materials Project. Materials Data on Ca2SiH2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1265105
The Materials Project. 2020.
"Materials Data on Ca2SiH2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1265105. https://www.osti.gov/servlets/purl/1265105. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1265105,
title = {Materials Data on Ca2SiH2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SiO3(OH)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.72 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one Si4+, and one H1+ atom.},
doi = {10.17188/1265105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}