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Title: Materials Data on Ca7Si6H4CO23 by Materials Project

Abstract

Ca7Si6CH4O23 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first 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 2.31–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.80 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+more » is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the fifth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the sixth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Si4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-733443
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; Ca7Si6H4CO23; C-Ca-H-O-Si
OSTI Identifier:
1287679
DOI:
10.17188/1287679

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca7Si6H4CO23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287679.
Persson, Kristin, & Project, Materials. Materials Data on Ca7Si6H4CO23 by Materials Project. United States. doi:10.17188/1287679.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca7Si6H4CO23 by Materials Project". United States. doi:10.17188/1287679. https://www.osti.gov/servlets/purl/1287679. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1287679,
title = {Materials Data on Ca7Si6H4CO23 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca7Si6CH4O23 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first 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 2.31–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.80 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the fifth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the sixth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Si4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom.},
doi = {10.17188/1287679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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