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Title: Materials Data on CaAl2SiO6 by Materials Project

Abstract

CaAl2SiO6 is Esseneite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.41–2.57 Å. In the second 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 2.42–2.61 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. 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 distorted AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.20 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedramore » that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1019584
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; CaAl2SiO6; Al-Ca-O-Si
OSTI Identifier:
1350723
DOI:
10.17188/1350723

Citation Formats

The Materials Project. Materials Data on CaAl2SiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350723.
The Materials Project. Materials Data on CaAl2SiO6 by Materials Project. United States. doi:10.17188/1350723.
The Materials Project. 2020. "Materials Data on CaAl2SiO6 by Materials Project". United States. doi:10.17188/1350723. https://www.osti.gov/servlets/purl/1350723. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1350723,
title = {Materials Data on CaAl2SiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl2SiO6 is Esseneite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.41–2.57 Å. In the second 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 2.42–2.61 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. 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 distorted AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.20 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1350723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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