Materials Data on Ca3SiCSO24 by Materials Project
Ca3SiO16CO3SO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two carbonic acid molecules; two sulfuric acid, monohydrate molecules; and one Ca3SiO16 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO16 ribbon, there are three inequivalent Ca...
Main Author: | |
---|---|
Format: | Dataset |
Language: | English |
Published: |
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
|
Subjects: | |
Online Access: | https://dx.doi.org/10.17188/1734017 https://www.osti.gov/servlets/purl/1734017/ |
id |
ftdatacite:10.17188/1734017 |
---|---|
record_format |
openpolar |
spelling |
ftdatacite:10.17188/1734017 2023-05-15T15:53:05+02:00 Materials Data on Ca3SiCSO24 by Materials Project None Available 2020 https://dx.doi.org/10.17188/1734017 https://www.osti.gov/servlets/purl/1734017/ en eng LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) 36 MATERIALS SCIENCE crystal structure Ca3SiCSO24 C-Ca-O-S-Si dataset Dataset Specialized Mix 2020 ftdatacite https://doi.org/10.17188/1734017 2021-11-05T12:55:41Z Ca3SiO16CO3SO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two carbonic acid molecules; two sulfuric acid, monohydrate molecules; and one Ca3SiO16 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO16 ribbon, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.66 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.67 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the sixth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. Dataset Carbonic acid DataCite Metadata Store (German National Library of Science and Technology) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
English |
topic |
36 MATERIALS SCIENCE crystal structure Ca3SiCSO24 C-Ca-O-S-Si |
spellingShingle |
36 MATERIALS SCIENCE crystal structure Ca3SiCSO24 C-Ca-O-S-Si None Available Materials Data on Ca3SiCSO24 by Materials Project |
topic_facet |
36 MATERIALS SCIENCE crystal structure Ca3SiCSO24 C-Ca-O-S-Si |
description |
Ca3SiO16CO3SO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two carbonic acid molecules; two sulfuric acid, monohydrate molecules; and one Ca3SiO16 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO16 ribbon, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.66 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.67 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the sixth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. |
format |
Dataset |
author |
None Available |
author_facet |
None Available |
author_sort |
None Available |
title |
Materials Data on Ca3SiCSO24 by Materials Project |
title_short |
Materials Data on Ca3SiCSO24 by Materials Project |
title_full |
Materials Data on Ca3SiCSO24 by Materials Project |
title_fullStr |
Materials Data on Ca3SiCSO24 by Materials Project |
title_full_unstemmed |
Materials Data on Ca3SiCSO24 by Materials Project |
title_sort |
materials data on ca3sicso24 by materials project |
publisher |
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) |
publishDate |
2020 |
url |
https://dx.doi.org/10.17188/1734017 https://www.osti.gov/servlets/purl/1734017/ |
genre |
Carbonic acid |
genre_facet |
Carbonic acid |
op_doi |
https://doi.org/10.17188/1734017 |
_version_ |
1766388146442862592 |