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Title: Materials Data on CsAl3(SiO4)3 by Materials Project

Abstract

CsAl3(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.79 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the second Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. There are three inequivalent Si sites. In the first Si site,more » Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 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 equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Cs and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. 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 distorted trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.58 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms.« less

Publication Date:
Other Number(s):
mp-1226735
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; CsAl3(SiO4)3; Al-Cs-O-Si
OSTI Identifier:
1744318
DOI:
https://doi.org/10.17188/1744318

Citation Formats

The Materials Project. Materials Data on CsAl3(SiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744318.
The Materials Project. Materials Data on CsAl3(SiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1744318
The Materials Project. 2020. "Materials Data on CsAl3(SiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1744318. https://www.osti.gov/servlets/purl/1744318. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744318,
title = {Materials Data on CsAl3(SiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAl3(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.79 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the second Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. There are three 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 equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 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 equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Cs and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. 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 distorted trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.58 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms.},
doi = {10.17188/1744318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}