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Title: Materials Data on Si4CO13 by Materials Project

Abstract

Si4CO13 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Si4CO13 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted corner-sharing SiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.53–2.30 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. C is bonded in a linear geometry to two equivalent O atoms. Both C–O bond lengths are 1.18 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Si and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the third O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.20 Å) and one longer (1.83 Å) O–O bond length. In the fourth O site, O is bonded in a bent 120 degrees geometrymore » to two equivalent Si atoms. In the fifth O site, O is bonded in a single-bond geometry to one Si and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.« less

Publication Date:
Other Number(s):
mp-1209673
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; Si4CO13; C-O-Si
OSTI Identifier:
1665751
DOI:
https://doi.org/10.17188/1665751

Citation Formats

The Materials Project. Materials Data on Si4CO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665751.
The Materials Project. Materials Data on Si4CO13 by Materials Project. United States. doi:https://doi.org/10.17188/1665751
The Materials Project. 2020. "Materials Data on Si4CO13 by Materials Project". United States. doi:https://doi.org/10.17188/1665751. https://www.osti.gov/servlets/purl/1665751. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1665751,
title = {Materials Data on Si4CO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Si4CO13 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Si4CO13 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted corner-sharing SiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.53–2.30 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. C is bonded in a linear geometry to two equivalent O atoms. Both C–O bond lengths are 1.18 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Si and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the third O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.20 Å) and one longer (1.83 Å) O–O bond length. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a single-bond geometry to one Si and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.},
doi = {10.17188/1665751},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}