U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2SiCl2O3 by Materials Project
Abstract
Ca2SiO3Cl2 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.69 Å. There are a spread of Ca–Cl bond distances ranging from 2.78–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. There are a spread of Ca–Cl bond distances ranging from 2.79–2.86 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are four inequivalent Cl1-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556364
- 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; Ca2SiCl2O3; Ca-Cl-O-Si
- OSTI Identifier:
- 1269310
- DOI:
- https://doi.org/10.17188/1269310
Citation Formats
The Materials Project. Materials Data on Ca2SiCl2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269310.
The Materials Project. Materials Data on Ca2SiCl2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1269310
The Materials Project. 2020.
"Materials Data on Ca2SiCl2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1269310. https://www.osti.gov/servlets/purl/1269310. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1269310,
title = {Materials Data on Ca2SiCl2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SiO3Cl2 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.69 Å. There are a spread of Ca–Cl bond distances ranging from 2.78–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. There are a spread of Ca–Cl bond distances ranging from 2.79–2.86 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms.},
doi = {10.17188/1269310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}