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Title: Materials Data on CaSc2O4 by Materials Project

Abstract

CaSc2O4 crystallizes in the orthorhombic Pnma 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 2.42–2.67 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Sc–O bond distances ranging from 2.10–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form amore » mixture of corner and edge-sharing OCa2Sc3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4056
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; CaSc2O4; Ca-O-Sc
OSTI Identifier:
1207805
DOI:
10.17188/1207805

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaSc2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207805.
Persson, Kristin, & Project, Materials. Materials Data on CaSc2O4 by Materials Project. United States. doi:10.17188/1207805.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaSc2O4 by Materials Project". United States. doi:10.17188/1207805. https://www.osti.gov/servlets/purl/1207805. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207805,
title = {Materials Data on CaSc2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaSc2O4 crystallizes in the orthorhombic Pnma 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 2.42–2.67 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Sc–O bond distances ranging from 2.10–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of corner and edge-sharing OCa2Sc3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms.},
doi = {10.17188/1207805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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