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Title: Materials Data on CaAl2SiO6 by Materials Project

Abstract

CaAl2SiO6 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.39–2.65 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 2.36–2.80 Å. In the third 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 2.36–2.60 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 2.34–2.81 Å. There are eight 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 AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. 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 fourmore » 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 34–63°. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the third 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 AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fourth 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 35–62°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.10 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.19 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.13 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.17 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, 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 40–59°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, 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 38–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted corner-sharing OCaAl3 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted corner-sharing OCaAl3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted corner-sharing OCaAl3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1019572
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:
1350675
DOI:
10.17188/1350675

Citation Formats

The Materials Project. Materials Data on CaAl2SiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350675.
The Materials Project. Materials Data on CaAl2SiO6 by Materials Project. United States. doi:10.17188/1350675.
The Materials Project. 2020. "Materials Data on CaAl2SiO6 by Materials Project". United States. doi:10.17188/1350675. https://www.osti.gov/servlets/purl/1350675. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1350675,
title = {Materials Data on CaAl2SiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl2SiO6 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.39–2.65 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 2.36–2.80 Å. In the third 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 2.36–2.60 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 2.34–2.81 Å. There are eight 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 AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. 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 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 34–63°. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the third 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 AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fourth 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 35–62°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.10 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.19 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.13 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.17 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, 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 40–59°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, 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 38–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted corner-sharing OCaAl3 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted corner-sharing OCaAl3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted corner-sharing OCaAl3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1350675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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