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Title: Materials Data on CaAl4Si2(HO6)2 by Materials Project

Abstract

CaAl4Si2O10(OH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.43–2.52 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distancesmore » ranging from 1.87–2.01 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24469
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; CaAl4Si2(HO6)2; Al-Ca-H-O-Si
OSTI Identifier:
1200111
DOI:
https://doi.org/10.17188/1200111

Citation Formats

The Materials Project. Materials Data on CaAl4Si2(HO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200111.
The Materials Project. Materials Data on CaAl4Si2(HO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200111
The Materials Project. 2020. "Materials Data on CaAl4Si2(HO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200111. https://www.osti.gov/servlets/purl/1200111. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1200111,
title = {Materials Data on CaAl4Si2(HO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl4Si2O10(OH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.43–2.52 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1200111},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}