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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-556364
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2SiCl2O3; Ca-Cl-O-Si
OSTI Identifier:
1269310
DOI:
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:10.17188/1269310.
The Materials Project. 2020. "Materials Data on Ca2SiCl2O3 by Materials Project". United States. doi: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}
}

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