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Title: Materials Data on CaScAlSiO6 by Materials Project

Abstract

CaScAlSiO6 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.32 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 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 1.74–1.81 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, andmore » one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent Sc3+, and one Al3+ atom to form distorted edge-sharing OCaSc2Al tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-39167
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; CaScAlSiO6; Al-Ca-O-Sc-Si
OSTI Identifier:
1207621
DOI:
10.17188/1207621

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaScAlSiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207621.
Persson, Kristin, & Project, Materials. Materials Data on CaScAlSiO6 by Materials Project. United States. doi:10.17188/1207621.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaScAlSiO6 by Materials Project". United States. doi:10.17188/1207621. https://www.osti.gov/servlets/purl/1207621. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207621,
title = {Materials Data on CaScAlSiO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaScAlSiO6 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.32 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 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 1.74–1.81 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent Sc3+, and one Al3+ atom to form distorted edge-sharing OCaSc2Al tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Si4+ atom.},
doi = {10.17188/1207621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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