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Title: Materials Data on CaAl4(SiO3)8 by Materials Project

Abstract

Ca(Al(SiO3)2)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one calcium molecule and one Al(SiO3)2 sheet oriented in the (0, 0, 1) direction. In the Al(SiO3)2 sheet, there are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances rangingmore » from 1.87–1.96 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a water-like geometry to two Al atoms. In the twelfth O site, O is bonded in a water-like geometry to two Al atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Al atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Al atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227202
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; CaAl4(SiO3)8; Al-Ca-O-Si
OSTI Identifier:
1652546
DOI:
https://doi.org/10.17188/1652546

Citation Formats

The Materials Project. Materials Data on CaAl4(SiO3)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652546.
The Materials Project. Materials Data on CaAl4(SiO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1652546
The Materials Project. 2020. "Materials Data on CaAl4(SiO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1652546. https://www.osti.gov/servlets/purl/1652546. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1652546,
title = {Materials Data on CaAl4(SiO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(Al(SiO3)2)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one calcium molecule and one Al(SiO3)2 sheet oriented in the (0, 0, 1) direction. In the Al(SiO3)2 sheet, there are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a water-like geometry to two Al atoms. In the twelfth O site, O is bonded in a water-like geometry to two Al atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Al atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Al atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom.},
doi = {10.17188/1652546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}